2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole

C45H29N9 — CID 59359581

IUPAC2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3cc(-c4ccc(-c5cc(-c6nc7ccccc7[nH]6)nc(-c6nc7ccccc7[nH]6)c5)cc4)cc(-c4nc5ccccc5[nH]4)c3)nc2c1
InChIInChI=1S/C45H29N9/c1-2-10-33-32(9-1)47-42(48-33)30-21-28(22-31(23-30)43-49-34-11-3-4-12-35(34)50-43)26-17-19-27(20-18-26)29-24-40(44-51-36-13-5-6-14-37(36)52-44)46-41(25-29)45-53-38-15-7-8-16-39(38)54-45/h1-25H,(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyVDTKXRJMUSDHCT-UHFFFAOYSA-N
MW695.79 g/mol
LogP10.59
Rot. Bonds6

About 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole

2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole (PubChem CID 59359581) has the molecular formula C45H29N9 and a molecular weight of 695.79 g/mol. Its IUPAC name is 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole
PubChem CID59359581
Molecular FormulaC45H29N9
Molecular Weight695.79 g/mol
Exact Mass695.25
IUPAC Name2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(-c3cc(-c4ccc(-c5cc(-c6nc7ccccc7[nH]6)nc(-c6nc7ccccc7[nH]6)c5)cc4)cc(-c4nc5ccccc5[nH]4)c3)nc2c1
InChIInChI=1S/C45H29N9/c1-2-10-33-32(9-1)47-42(48-33)30-21-28(22-31(23-30)43-49-34-11-3-4-12-35(34)50-43)26-17-19-27(20-18-26)29-24-40(44-51-36-13-5-6-14-37(36)52-44)46-41(25-29)45-53-38-15-7-8-16-39(38)54-45/h1-25H,(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKeyVDTKXRJMUSDHCT-UHFFFAOYSA-N
XLogP10.59
TPSA127.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.79
LogP ≤ 510.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole?
The IUPAC name of 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole (CID 59359581) is 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole.
What is the SMILES notation for 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole?
The canonical SMILES for 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole is c1ccc2[nH]c(-c3cc(-c4ccc(-c5cc(-c6nc7ccccc7[nH]6)nc(-c6nc7ccccc7[nH]6)c5)cc4)cc(-c4nc5ccccc5[nH]4)c3)nc2c1.
What is the InChIKey of 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole?
The InChIKey is VDTKXRJMUSDHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N9/c1-2-10-33-32(9-1)47-42(48-33)30-21-28(22-31(23-30)43-49-34-11-3-4-12-35(34)50-43)26-17-19-27(20-18-26)29-24-40(44-51-36-13-5-6-14-37(36)52-44)46-41(25-29)45-53-38-15-7-8-16-39(38)54-45/h1-25H,(H,47,48)(H,49,50)(H,51,52)(H,53,54).
What are the key properties of 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole?
2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole has a molecular weight of 695.79 g/mol, XLogP of 10.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1H-benzimidazol-2-yl)-4-[4-[3,5-bis(1H-benzimidazol-2-yl)phenyl]phenyl]-2-pyridinyl]-1H-benzimidazole is sourced from PubChem (CID 59359581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).