2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole

C60H39N9 — CID 155186062

IUPAC2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)nc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)n4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C60H39N9/c1-4-16-46(17-5-1)67-52-25-13-10-22-49(52)61-58(67)43-34-28-40(29-35-43)55-64-56(41-30-36-44(37-31-41)59-62-50-23-11-14-26-53(50)68(59)47-18-6-2-7-19-47)66-57(65-55)42-32-38-45(39-33-42)60-63-51-24-12-15-27-54(51)69(60)48-20-8-3-9-21-48/h1-39H
InChIKeyMJGUIZSTFHKEIW-UHFFFAOYSA-N
MW886.04 g/mol
LogP13.89
Rot. Bonds9

About 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole

2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 155186062) has the molecular formula C60H39N9 and a molecular weight of 886.04 g/mol. Its IUPAC name is 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
PubChem CID155186062
Molecular FormulaC60H39N9
Molecular Weight886.04 g/mol
Exact Mass885.33
IUPAC Name2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3ccc(-c4nc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)nc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)n4)cc3)nc3ccccc32)cc1
InChIInChI=1S/C60H39N9/c1-4-16-46(17-5-1)67-52-25-13-10-22-49(52)61-58(67)43-34-28-40(29-35-43)55-64-56(41-30-36-44(37-31-41)59-62-50-23-11-14-26-53(50)68(59)47-18-6-2-7-19-47)66-57(65-55)42-32-38-45(39-33-42)60-63-51-24-12-15-27-54(51)69(60)48-20-8-3-9-21-48/h1-39H
InChIKeyMJGUIZSTFHKEIW-UHFFFAOYSA-N
XLogP13.89
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.04
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[4,6-bis[4-(2-phenylbenzimidazol-1-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-2-phenylbenzimidazole
CID 152919581
1-phenyl-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzimidazole
CID 18629889
2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-pyridin-4-ylbenzimidazole
CID 155173998
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-N-(4-methylphenyl)aniline
CID 163796534
1-phenyl-2-[4-[4-(4,5,6-triphenylpyrimidin-2-yl)phenyl]phenyl]benzimidazole
CID 155140715
1-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenylbenzimidazole
CID 155179256
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-phenylbenzimidazol-1-yl)phenyl]-2-phenylbenzimidazole
CID 155173927
2-(4-bromophenyl)-1-phenylbenzimidazole
CID 23094070
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
1-phenyl-2-[4-[4-(2-phenylbenzimidazol-1-yl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzimidazole
CID 171812770
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-phenyl-2-[4-[4-(1-phenylbenzimidazol-2-yl)phenoxy]phenyl]benzimidazole
CID 141099436

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole (CID 155186062) is 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3ccc(-c4nc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)nc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)n4)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is MJGUIZSTFHKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N9/c1-4-16-46(17-5-1)67-52-25-13-10-22-49(52)61-58(67)43-34-28-40(29-35-43)55-64-56(41-30-36-44(37-31-41)59-62-50-23-11-14-26-53(50)68(59)47-18-6-2-7-19-47)66-57(65-55)42-32-38-45(39-33-42)60-63-51-24-12-15-27-54(51)69(60)48-20-8-3-9-21-48/h1-39H.
What are the key properties of 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole?
2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 886.04 g/mol, XLogP of 13.89, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 155186062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).