2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole

C45H30N6 — CID 102200427

IUPAC2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7[nH]6)cc5)cc(-c5ccc(-c6nc7ccccc7[nH]6)cc5)c4)cc3)nc2c1
InChIInChI=1S/C45H30N6/c1-2-8-38-37(7-1)46-43(47-38)31-19-13-28(14-20-31)34-25-35(29-15-21-32(22-16-29)44-48-39-9-3-4-10-40(39)49-44)27-36(26-34)30-17-23-33(24-18-30)45-50-41-11-5-6-12-42(41)51-45/h1-27H,(H,46,47)(H,48,49)(H,50,51)
InChIKeyQYRWUXGJUXKENH-UHFFFAOYSA-N
MW654.78 g/mol
LogP11.32
Rot. Bonds6

About 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole

2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole (PubChem CID 102200427) has the molecular formula C45H30N6 and a molecular weight of 654.78 g/mol. Its IUPAC name is 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
PubChem CID102200427
Molecular FormulaC45H30N6
Molecular Weight654.78 g/mol
Exact Mass654.25
IUPAC Name2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7[nH]6)cc5)cc(-c5ccc(-c6nc7ccccc7[nH]6)cc5)c4)cc3)nc2c1
InChIInChI=1S/C45H30N6/c1-2-8-38-37(7-1)46-43(47-38)31-19-13-28(14-20-31)34-25-35(29-15-21-32(22-16-29)44-48-39-9-3-4-10-40(39)49-44)27-36(26-34)30-17-23-33(24-18-30)45-50-41-11-5-6-12-42(41)51-45/h1-27H,(H,46,47)(H,48,49)(H,50,51)
InChIKeyQYRWUXGJUXKENH-UHFFFAOYSA-N
XLogP11.32
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.78
LogP ≤ 511.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[4-(1H-benzimidazol-2-yl)phenyl]phenyl]-1H-benzimidazole
CID 12522580
2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole
CID 59359581
2-phenyl-1H-benzimidazole;hydrobromide
CID 160835464
azane;2-phenyl-1H-benzimidazole
CID 172858780
2-phenyl-1H-benzimidazole;zinc
CID 174639851
2-phenyl-1H-benzimidazole;zirconium(4+);tetrachloride
CID 173061121
6-[4-(1H-benzimidazol-2-yl)phenyl]-2-(4-chlorophenyl)-1H-benzimidazole
CID 135280717
2-[4-(1H-imidazol-2-yl)phenyl]-1H-benzimidazole
CID 76845877
2-(4,6-diphenyl-2-pyridinyl)-1H-benzimidazole
CID 4268760
4-(1H-benzimidazol-2-yl)-N,N-dimethylaniline;ethane
CID 90927480
2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]-1H-benzimidazole
CID 168554182
2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-benzimidazole
CID 168554030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole (CID 102200427) is 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole is c1ccc2[nH]c(-c3ccc(-c4cc(-c5ccc(-c6nc7ccccc7[nH]6)cc5)cc(-c5ccc(-c6nc7ccccc7[nH]6)cc5)c4)cc3)nc2c1.
What is the InChIKey of 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole?
The InChIKey is QYRWUXGJUXKENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N6/c1-2-8-38-37(7-1)46-43(47-38)31-19-13-28(14-20-31)34-25-35(29-15-21-32(22-16-29)44-48-39-9-3-4-10-40(39)49-44)27-36(26-34)30-17-23-33(24-18-30)45-50-41-11-5-6-12-42(41)51-45/h1-27H,(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole?
2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole has a molecular weight of 654.78 g/mol, XLogP of 11.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,5-bis[4-(1H-benzimidazol-2-yl)phenyl]phenyl]phenyl]-1H-benzimidazole is sourced from PubChem (CID 102200427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).