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

C42H27N9 — CID 90692683

IUPAC4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole
SMILESc1ccc(-c2nc3c(-c4cc(-c5cccc6[nH]c(-c7ccccn7)nc56)cc(-c5cccc6[nH]c(-c7ccccn7)nc56)c4)cccc3[nH]2)nc1
InChIInChI=1S/C42H27N9/c1-4-19-43-34(13-1)40-46-31-16-7-10-28(37(31)49-40)25-22-26(29-11-8-17-32-38(29)50-41(47-32)35-14-2-5-20-44-35)24-27(23-25)30-12-9-18-33-39(30)51-42(48-33)36-15-3-6-21-45-36/h1-24H,(H,46,49)(H,47,50)(H,48,51)
InChIKeyVYDFRMSEBJFADZ-UHFFFAOYSA-N
MW657.74 g/mol
LogP9.50
Rot. Bonds6

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

4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole (PubChem CID 90692683) has the molecular formula C42H27N9 and a molecular weight of 657.74 g/mol. Its IUPAC name is 4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole
PubChem CID90692683
Molecular FormulaC42H27N9
Molecular Weight657.74 g/mol
Exact Mass657.24
IUPAC Name4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole
SMILESc1ccc(-c2nc3c(-c4cc(-c5cccc6[nH]c(-c7ccccn7)nc56)cc(-c5cccc6[nH]c(-c7ccccn7)nc56)c4)cccc3[nH]2)nc1
InChIInChI=1S/C42H27N9/c1-4-19-43-34(13-1)40-46-31-16-7-10-28(37(31)49-40)25-22-26(29-11-8-17-32-38(29)50-41(47-32)35-14-2-5-20-44-35)24-27(23-25)30-12-9-18-33-39(30)51-42(48-33)36-15-3-6-21-45-36/h1-24H,(H,46,49)(H,47,50)(H,48,51)
InChIKeyVYDFRMSEBJFADZ-UHFFFAOYSA-N
XLogP9.50
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.74
LogP ≤ 59.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
Apto-253
CID 11960271
BN-81,644
CID 9802572
6-methyl-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11168481
6-fluoro-2-[1-({4-[3-phenyl-5-(1H-1,2,3,4-tetrazol-5-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
CID 11341558
1-ethyl-3-[7-(2-pyridyl)-5-(3-pyridyl)-1H-benzimidazol-2-yl]urea
CID 11428309
2-(4-methyl-1H-1,3-benzodiazol-2-yl)quinoxaline
CID 11521761
Urmc-099
CID 54764565
3-(1H-benzimidazol-2-yl)-5-phenylpyridin-2-amine
CID 10379252
12-[4-(Piperidin-1-ylmethyl)phenyl]-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
CID 44546493
1-[3-(4,6-dimethyl-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridyl]piperidin-4-amine
CID 72943279
1-[3-(1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057538

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of 4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole (CID 90692683) is 4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for 4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for 4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole is c1ccc(-c2nc3c(-c4cc(-c5cccc6[nH]c(-c7ccccn7)nc56)cc(-c5cccc6[nH]c(-c7ccccn7)nc56)c4)cccc3[nH]2)nc1.
What is the InChIKey of 4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole?
The InChIKey is VYDFRMSEBJFADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N9/c1-4-19-43-34(13-1)40-46-31-16-7-10-28(37(31)49-40)25-22-26(29-11-8-17-32-38(29)50-41(47-32)35-14-2-5-20-44-35)24-27(23-25)30-12-9-18-33-39(30)51-42(48-33)36-15-3-6-21-45-36/h1-24H,(H,46,49)(H,47,50)(H,48,51).
What are the key properties of 4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole?
4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole has a molecular weight of 657.74 g/mol, XLogP of 9.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(2-pyridin-2-yl-1H-benzimidazol-4-yl)phenyl]-2-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 90692683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).