2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole

C45H29N9 — CID 155185764

IUPAC2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole
SMILESc1ccc(-c2nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C45H29N9/c1-2-12-30(13-3-1)41-50-42(31-14-8-16-33(26-31)44-48-37-20-4-6-22-39(37)53(44)35-18-10-24-46-28-35)52-43(51-41)32-15-9-17-34(27-32)45-49-38-21-5-7-23-40(38)54(45)36-19-11-25-47-29-36/h1-29H
InChIKeyTWGXNXMLOFAGLZ-UHFFFAOYSA-N
MW695.79 g/mol
LogP9.67
Rot. Bonds7

About 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole

2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole (PubChem CID 155185764) has the molecular formula C45H29N9 and a molecular weight of 695.79 g/mol. Its IUPAC name is 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole.

Molecular Properties

Compound Name2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole
PubChem CID155185764
Molecular FormulaC45H29N9
Molecular Weight695.79 g/mol
Exact Mass695.25
IUPAC Name2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole
SMILESc1ccc(-c2nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)n2)cc1
InChIInChI=1S/C45H29N9/c1-2-12-30(13-3-1)41-50-42(31-14-8-16-33(26-31)44-48-37-20-4-6-22-39(37)53(44)35-18-10-24-46-28-35)52-43(51-41)32-15-9-17-34(27-32)45-49-38-21-5-7-23-40(38)54(45)36-19-11-25-47-29-36/h1-29H
InChIKeyTWGXNXMLOFAGLZ-UHFFFAOYSA-N
XLogP9.67
TPSA100.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.79
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole with MolForge

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Related Compounds

2-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
CID 155179347
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1-pyridin-3-ylbenzimidazole
CID 155173902
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-phenylphenyl)benzimidazole
CID 155173937
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole
CID 155173875
1-[3-[4-(2-phenylphenyl)-6-[3-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-2-pyridin-3-ylbenzimidazole
CID 155186055
1-phenyl-2-pyridin-3-ylbenzimidazole
CID 24821366
1-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzimidazole
CID 155179256
CID 89196743
CID 89196743
4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline
CID 170034469
2-[4-[3-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;2-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-phenylbenzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]phenyl]phenyl]benzimidazole;1-phenyl-2-[4-[3-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]benzimidazole
CID 161378320
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
CID 155186062
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-4-ylbenzimidazole
CID 155173998

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole?
The IUPAC name of 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole (CID 155185764) is 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole.
What is the SMILES notation for 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole?
The canonical SMILES for 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole is c1ccc(-c2nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)nc(-c3cccc(-c4nc5ccccc5n4-c4cccnc4)c3)n2)cc1.
What is the InChIKey of 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole?
The InChIKey is TWGXNXMLOFAGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N9/c1-2-12-30(13-3-1)41-50-42(31-14-8-16-33(26-31)44-48-37-20-4-6-22-39(37)53(44)35-18-10-24-46-28-35)52-43(51-41)32-15-9-17-34(27-32)45-49-38-21-5-7-23-40(38)54(45)36-19-11-25-47-29-36/h1-29H.
What are the key properties of 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole?
2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole has a molecular weight of 695.79 g/mol, XLogP of 9.67, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-phenyl-6-[3-(1-pyridin-3-ylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-pyridin-3-ylbenzimidazole is sourced from PubChem (CID 155185764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).