2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole

C45H33N9 — CID 89180674

IUPAC2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole
SMILESCc1c(-n2c(-c3ccccn3)nc3ccccc32)c(C)c(-n2c(-c3ccccn3)nc3ccccc32)c(C)c1-n1c(-c2ccccn2)nc2ccccc21
InChIInChI=1S/C45H33N9/c1-28-40(52-37-22-7-4-16-31(37)49-43(52)34-19-10-13-25-46-34)29(2)42(54-39-24-9-6-18-33(39)51-45(54)36-21-12-15-27-48-36)30(3)41(28)53-38-23-8-5-17-32(38)50-44(53)35-20-11-14-26-47-35/h4-27H,1-3H3
InChIKeyUPNPHCOACPMJCL-UHFFFAOYSA-N
MW699.82 g/mol
LogP9.81
Rot. Bonds6

About 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole

2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole (PubChem CID 89180674) has the molecular formula C45H33N9 and a molecular weight of 699.82 g/mol. Its IUPAC name is 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole
PubChem CID89180674
Molecular FormulaC45H33N9
Molecular Weight699.82 g/mol
Exact Mass699.29
IUPAC Name2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole
SMILESCc1c(-n2c(-c3ccccn3)nc3ccccc32)c(C)c(-n2c(-c3ccccn3)nc3ccccc32)c(C)c1-n1c(-c2ccccn2)nc2ccccc21
InChIInChI=1S/C45H33N9/c1-28-40(52-37-22-7-4-16-31(37)49-43(52)34-19-10-13-25-46-34)29(2)42(54-39-24-9-6-18-33(39)51-45(54)36-21-12-15-27-48-36)30(3)41(28)53-38-23-8-5-17-32(38)50-44(53)35-20-11-14-26-47-35/h4-27H,1-3H3
InChIKeyUPNPHCOACPMJCL-UHFFFAOYSA-N
XLogP9.81
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole?
The IUPAC name of 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole (CID 89180674) is 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole?
The canonical SMILES for 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole is Cc1c(-n2c(-c3ccccn3)nc3ccccc32)c(C)c(-n2c(-c3ccccn3)nc3ccccc32)c(C)c1-n1c(-c2ccccn2)nc2ccccc21.
What is the InChIKey of 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole?
The InChIKey is UPNPHCOACPMJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N9/c1-28-40(52-37-22-7-4-16-31(37)49-43(52)34-19-10-13-25-46-34)29(2)42(54-39-24-9-6-18-33(39)51-45(54)36-21-12-15-27-48-36)30(3)41(28)53-38-23-8-5-17-32(38)50-44(53)35-20-11-14-26-47-35/h4-27H,1-3H3.
What are the key properties of 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole?
2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole has a molecular weight of 699.82 g/mol, XLogP of 9.81, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-1-[2,4,6-trimethyl-3,5-bis(2-pyridin-2-ylbenzimidazol-1-yl)phenyl]benzimidazole is sourced from PubChem (CID 89180674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).