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CAS 186697-34-7 5,10,15,20-tetrakis[4-(2H-tetrazol-5-yl)phenyl]-21H,23H-Porphine molecular structure lightbox
CAS RN: 186697-34-7

5,10,15,20-tetrakis[4-(2H-tetrazol-5-yl)phenyl]-21H,23H-Porphine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260512 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS186697-34-7
  • Purity/Analytical Methods: >99.0%
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186697-34-7 / 5,10,15,20-tetrakis[4-(2H-tetrazol-5-yl)phenyl]-21,23-dihydroporphyrin

Standard CAS: 186697-34-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
186697-34-7
Multi CAS
No
Molecular Formula
C48H30N20
Molecular Weight
886.900000
Exact Mass
886.296231
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C8=NNN=N8)C9=CC=C(C=C9)C1=NNN=N1)C=C4)C1=CC=C(C=C1)C1=NNN=N1)N3)C1=NNN=N1
InChI
InChI=1S/C48H30N20/c1-9-29(45-53-61-62-54-45)10-2-25(1)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46-55-63-64-56-46)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48-59-67-68-60-48)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47-57-65-66-58-47/h1-24,49,52H,(H,53,54,61,62)(H,55,56,63,64)(H,57,58,65,66)(H,59,60,67,68)
InChIKey
BFAPQLKWPMCMDD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
64
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
6
Molar refractivity
253.29
TPSA
275.2

LogP / Solubility

WLOGP
8.04
MLOGP
7.16
XLogP3
7.3
Consensus LogP
7.5
Log S (ESOL)
-10.58
Class (ESOL)
Insoluble
Log S (Ali)
-12.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.06
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)
-2.42

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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