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

C90H60N12 — CID 87499873

IUPAC2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/2C45H30N6/c2*1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36/h2*1-30H
InChIKeyLDHICRTVVSISIW-UHFFFAOYSA-N
MW1309.55 g/mol
LogP21.41
Rot. Bonds12

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

2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole (PubChem CID 87499873) has the molecular formula C90H60N12 and a molecular weight of 1309.55 g/mol. Its IUPAC name is 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole.

Molecular Properties

Compound Name2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
PubChem CID87499873
Molecular FormulaC90H60N12
Molecular Weight1309.55 g/mol
Exact Mass1308.51
IUPAC Name2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole
SMILESc1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/2C45H30N6/c2*1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36/h2*1-30H
InChIKeyLDHICRTVVSISIW-UHFFFAOYSA-N
XLogP21.41
TPSA106.92 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001309.55
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole (CID 87499873) is 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole is c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
The InChIKey is LDHICRTVVSISIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C45H30N6/c2*1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36/h2*1-30H.
What are the key properties of 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole?
2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole has a molecular weight of 1309.55 g/mol, XLogP of 21.41, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 87499873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).