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CAS 1628065-30-4 4,4′-(10,20-di-4-pyridinyl-21H,23H-porphine-5,15-diyl)bis-Benzoic acid molecular structure lightbox
CAS RN: 1628065-30-4

4,4′-(10,20-di-4-pyridinyl-21H,23H-porphine-5,15-diyl)bis-Benzoic acid

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  • Product code: starshine_CAS1628065-30-4
  • Purity/Analytical Methods: >99.0%
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1628065-30-4 / 4-[15-(4-carboxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin-5-yl]benzoic acid

Standard CAS: 1628065-30-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1628065-30-4
Multi CAS
No
Molecular Formula
C44H28N6O4
Molecular Weight
704.700000
Exact Mass
704.217203
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=NC=C7)C8=CC=C(C=C8)C(=O)O)C=C4)C9=CC=NC=C9)N3)C(=O)O
InChI
InChI=1S/C44H28N6O4/c51-43(52)29-5-1-25(2-6-29)39-31-9-13-35(47-31)41(27-17-21-45-22-18-27)37-15-11-33(49-37)40(26-3-7-30(8-4-26)44(53)54)34-12-16-38(50-34)42(28-19-23-46-24-20-28)36-14-10-32(39)48-36/h1-24,47,50H,(H,51,52)(H,53,54)
InChIKey
HBWIKGKMCCZRDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
44
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
210.11
TPSA
157.74

LogP / Solubility

WLOGP
9.51
MLOGP
8.43
XLogP3
7.3
Consensus LogP
8.41
Log S (ESOL)
-10.41
Class (ESOL)
Insoluble
Log S (Ali)
-12.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.27

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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