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CAS 24803-99-4 2,3,7,8,12,13,17,18-OCTAETHYL-21H,23H-PORPHINE NICKEL(II) molecular structure lightbox
CAS RN: 24803-99-4

2,3,7,8,12,13,17,18-OCTAETHYL-21H,23H-PORPHINE NICKEL(II)

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251115 25mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250203 25mg In stock Shanghai, Guangdong Inquiry
  • Product code: starshine_CAS24803-99-4
  • Purity/Analytical Methods: >99.0%
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24803-99-4 / nickel(2+);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide

Standard CAS: 24803-99-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24803-99-4
Multi CAS
No
Molecular Formula
C36H44N4Ni
Molecular Weight
591.500000
Exact Mass
590.291939
SMILES
CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)C(=C3CC)CC)CC.[Ni+2]
InChI
InChI=1S/C36H44N4.Ni/c1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;/h17-20H,9-16H2,1-8H3;/q-2;+2
InChIKey
DIGQQRGHPATISA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
20
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
171.24
TPSA
53.98

LogP / Solubility

WLOGP
9.28
MLOGP
8.21
XLogP3
9.28
Consensus LogP
8.92
Log S (ESOL)
-9.19
Class (ESOL)
Insoluble
Log S (Ali)
-11.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.17
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)
0.26

Drug-likeness / Medicinal Chemistry

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

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