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CAS 1006608-03-2 1,3,5-Tri-p-(tetrazol-5-yl)phenylbenzene molecular structure lightbox
CAS RN: 1006608-03-2

1,3,5-Tri-p-(tetrazol-5-yl)phenylbenzene

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250523 1g In stock Hebei Inquiry
Batchno.20260109 250mg In stock Shanghai Inquiry
  • Product code: LINT887239
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1006608-03-2 / 5-[4-[3,5-bis[4-(2H-tetrazol-5-yl)phenyl]phenyl]phenyl]-2H-tetrazole

1,3,5-tri-p-(tetrazol-5-yl)phenylbenzene | 1,3,5-Tris[4-(1H-tetrazole-5-yl)phenyl]benzene | 2H -Tetrazole, 5,5-[5-[4-(2H -tetrazol-5-yl)phenyl][1,1:3,1-terphenyl]-4,4-diyl]bis-

Standard CAS: 1006608-03-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1006608-03-2
Multi CAS
No
Molecular Formula
C27H18N12
Molecular Weight
510.500000
Exact Mass
510.177739
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C4=NNN=N4)C5=CC=C(C=C5)C6=NNN=N6)C7=NNN=N7
InChI
InChI=1S/C27H18N12/c1-7-19(25-28-34-35-29-25)8-2-16(1)22-13-23(17-3-9-20(10-4-17)26-30-36-37-31-26)15-24(14-22)18-5-11-21(12-6-18)27-32-38-39-33-27/h1-15H,(H,28,29,34,35)(H,30,31,36,37)(H,32,33,38,39)
InChIKey
CGCMZTOFKIYWDN-UHFFFAOYSA-N
Synonyms
1,3,5-tri-p-(tetrazol-5-yl)phenylbenzene 1,3,5-Tris[4-(1H-tetrazole-5-yl)phenyl]benzene 2H -Tetrazole, 5,5-[5-[4-(2H -tetrazol-5-yl)phenyl][1,1:3,1-terphenyl]-4,4-diyl]bis- 5,5'-(5'-(4-(2H-tetrazol-5-yl)phenyl)-[1,1':3',1''-terphenyl]-4,4''-diyl)bis(2H-tetrazole) 5-[4-[3,5-bis[4-(2H-tetrazol-5-yl)phenyl]phenyl]phenyl]-2H-tetrazole

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
39
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
3
Molar refractivity
142.27
TPSA
163.38

LogP / Solubility

WLOGP
4.23
MLOGP
3.76
XLogP3
4.4
Consensus LogP
4.13
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.21
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)
-2.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6

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