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CAS 1801701-58-5 V886 molecular structure lightbox
CAS RN: 1801701-58-5

V886

  • Product code: SSC-080549
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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: 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 1801701-58-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1801701-58-5 / 9-[[2-[[3,6-bis(4-methoxy-N-(4-methoxyphenyl)anilino)carbazol-9-yl]methyl]phenyl]methyl]-3-N,3-N,6-N,6-N-tetrakis(4-methoxyphenyl)carbazole-3,6-diamine

Standard CAS: 1801701-58-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1801701-58-5
Multi CAS
No
Molecular Formula
C88H76N6O8
Molecular Weight
1345.600000
Exact Mass
1344.572463
SMILES
COC1=CC=C(C=C1)N(C2=CC=C(C=C2)OC)C3=CC4=C(C=C3)N(C5=C4C=C(C=C5)N(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC)CC8=CC=CC=C8CN9C1=C(C=C(C=C1)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)C1=C9C=CC(=C1)N(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC
InChI
InChI=1S/C88H76N6O8/c1-95-73-33-13-61(14-34-73)91(62-15-35-74(96-2)36-16-62)69-29-49-85-81(53-69)82-54-70(92(63-17-37-75(97-3)38-18-63)64-19-39-76(98-4)40-20-64)30-50-86(82)89(85)57-59-11-9-10-12-60(59)58-90-87-51-31-71(93(65-21-41-77(99-5)42-22-65)66-23-43-78(100-6)44-24-66)55-83(87)84-56-72(32-52-88(84)90)94(67-25-45-79(101-7)46-26-67)68-27-47-80(102-8)48-28-68/h9-56H,57-58H2,1-8H3
InChIKey
UJFCAZNSGCEREK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
102
Aromatic heavy atom count
80
Fraction Csp3
0.11
Rotatable bonds
24
H-bond acceptors
14
Molar refractivity
414.68
TPSA
96.66

LogP / Solubility

WLOGP
21.95
MLOGP
19.45
XLogP3
20.7
Consensus LogP
20.7
Log S (ESOL)
-21.01
Class (ESOL)
Insoluble
Log S (Ali)
-26.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.65

Drug-likeness / Medicinal Chemistry

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

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