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

C45H29N9 — CID 155173875

IUPAC1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c(-c5cccnc5)nc5ccccc54)cc(-n4c(-c5cccnc5)nc5ccccc54)c3)n2)cc1
InChIInChI=1S/C45H29N9/c1-3-13-30(14-4-1)41-50-42(31-15-5-2-6-16-31)52-43(51-41)34-25-35(53-39-21-9-7-19-37(39)48-44(53)32-17-11-23-46-28-32)27-36(26-34)54-40-22-10-8-20-38(40)49-45(54)33-18-12-24-47-29-33/h1-29H
InChIKeyXWQVBKNVEYGTNT-UHFFFAOYSA-N
MW695.79 g/mol
LogP9.67
Rot. Bonds7

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

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole (PubChem CID 155173875) has the molecular formula C45H29N9 and a molecular weight of 695.79 g/mol. Its IUPAC name is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole.

Molecular Properties

Compound Name1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole
PubChem CID155173875
Molecular FormulaC45H29N9
Molecular Weight695.79 g/mol
Exact Mass695.25
IUPAC Name1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c(-c5cccnc5)nc5ccccc54)cc(-n4c(-c5cccnc5)nc5ccccc54)c3)n2)cc1
InChIInChI=1S/C45H29N9/c1-3-13-30(14-4-1)41-50-42(31-15-5-2-6-16-31)52-43(51-41)34-25-35(53-39-21-9-7-19-37(39)48-44(53)32-17-11-23-46-28-32)27-36(26-34)54-40-22-10-8-20-38(40)49-45(54)33-18-12-24-47-29-33/h1-29H
InChIKeyXWQVBKNVEYGTNT-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

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Related Compounds

1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylbenzimidazol-1-yl)phenyl]-2-phenylbenzimidazole
CID 155173927
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
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
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
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4-methylphenyl)benzimidazol-1-yl]phenyl]-2-(4-methylphenyl)benzimidazole
CID 155173966
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(4-propan-2-ylphenyl)benzimidazol-1-yl]phenyl]-2-(4-propan-2-ylphenyl)benzimidazole
CID 155173829
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[2-(2-methylphenyl)benzimidazol-1-yl]phenyl]-2-(2-methylphenyl)benzimidazole
CID 155173960
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-4-ylbenzimidazole
CID 155173998
1-[4-[4,6-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 152919581

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole?
The IUPAC name of 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) is 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole.
What is the SMILES notation for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole?
The canonical SMILES for 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c(-c5cccnc5)nc5ccccc54)cc(-n4c(-c5cccnc5)nc5ccccc54)c3)n2)cc1.
What is the InChIKey of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole?
The InChIKey is XWQVBKNVEYGTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N9/c1-3-13-30(14-4-1)41-50-42(31-15-5-2-6-16-31)52-43(51-41)34-25-35(53-39-21-9-7-19-37(39)48-44(53)32-17-11-23-46-28-32)27-36(26-34)54-40-22-10-8-20-38(40)49-45(54)33-18-12-24-47-29-33/h1-29H.
What are the key properties of 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole?
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-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 1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-pyridin-3-ylbenzimidazol-1-yl)phenyl]-2-pyridin-3-ylbenzimidazole is sourced from PubChem (CID 155173875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).