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CAS 119654-64-7 meso-Tetraphenyl-tetrabenzoporphine palladium complex molecular structure lightbox
CAS RN: 119654-64-7

meso-Tetraphenyl-tetrabenzoporphine palladium complex

  • Product code: SSC-020339
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 119654-64-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry

119654-64-7 / palladium(2+);2,11,20,29-tetraphenyl-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

Palladium(2+);2,11,20,29-tetraphenyl-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene | pd(ii) meso-tetraphenyl tetrabenzoporphine

Standard CAS: 119654-64-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119654-64-7
Multi CAS
Yes
Molecular Formula
C60H36N4Pd
Molecular Weight
919.400000
Exact Mass
918.197480
SMILES
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4C(=C(C5=NC(=C(C6=C7C=CC=CC7=C([N-]6)C(=C8C9=CC=CC=C9C2=N8)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C15)C1=CC=CC=C1)[N-]3.[Pd+2]
InChI
InChI=1S/C60H36N4.Pd/c1-5-21-37(22-6-1)49-53-41-29-13-15-31-43(41)55(61-53)50(38-23-7-2-8-24-38)57-45-33-17-19-35-47(45)59(63-57)52(40-27-11-4-12-28-40)60-48-36-20-18-34-46(48)58(64-60)51(39-25-9-3-10-26-39)56-44-32-16-14-30-42(44)54(49)62-56;/h1-36H;/q-2;+2
InChIKey
WOKKIHAKMSHWEZ-UHFFFAOYSA-N
Synonyms
Palladium(2+);2,11,20,29-tetraphenyl-37,39-diaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene pd(ii) meso-tetraphenyl tetrabenzoporphine

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
64
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
264.56
TPSA
53.98

LogP / Solubility

WLOGP
15.21
MLOGP
13.47
XLogP3
15.21
Consensus LogP
14.63
Log S (ESOL)
-15.59
Class (ESOL)
Insoluble
Log S (Ali)
-18.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.74
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
2.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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