2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole

C51H33N7 — CID 118243458

IUPAC2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1ccc2c(c1)c1cc(-c3ccc4c(c3)n3c5ccccc5nc3n4-c3ccccc3)ccc1n2-c1ccc2c(c1)n1c3ccccc3nc1n2-c1ccccc1
InChIInChI=1S/C51H33N7/c1-32-20-24-42-38(28-32)39-29-33(34-22-26-46-48(30-34)57-44-18-10-8-16-40(44)52-50(57)55(46)35-12-4-2-5-13-35)21-25-43(39)54(42)37-23-27-47-49(31-37)58-45-19-11-9-17-41(45)53-51(58)56(47)36-14-6-3-7-15-36/h2-31H,1H3
InChIKeyUPJDLGRZCOIGSG-UHFFFAOYSA-N
MW743.87 g/mol
LogP12.25
Rot. Bonds4

About 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole

2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 118243458) has the molecular formula C51H33N7 and a molecular weight of 743.87 g/mol. Its IUPAC name is 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
PubChem CID118243458
Molecular FormulaC51H33N7
Molecular Weight743.87 g/mol
Exact Mass743.28
IUPAC Name2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole
SMILESCc1ccc2c(c1)c1cc(-c3ccc4c(c3)n3c5ccccc5nc3n4-c3ccccc3)ccc1n2-c1ccc2c(c1)n1c3ccccc3nc1n2-c1ccccc1
InChIInChI=1S/C51H33N7/c1-32-20-24-42-38(28-32)39-29-33(34-22-26-46-48(30-34)57-44-18-10-8-16-40(44)52-50(57)55(46)35-12-4-2-5-13-35)21-25-43(39)54(42)37-23-27-47-49(31-37)58-45-19-11-9-17-41(45)53-51(58)56(47)36-14-6-3-7-15-36/h2-31H,1H3
InChIKeyUPJDLGRZCOIGSG-UHFFFAOYSA-N
XLogP12.25
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole (CID 118243458) is 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole is Cc1ccc2c(c1)c1cc(-c3ccc4c(c3)n3c5ccccc5nc3n4-c3ccccc3)ccc1n2-c1ccc2c(c1)n1c3ccccc3nc1n2-c1ccccc1.
What is the InChIKey of 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is UPJDLGRZCOIGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N7/c1-32-20-24-42-38(28-32)39-29-33(34-22-26-46-48(30-34)57-44-18-10-8-16-40(44)52-50(57)55(46)35-12-4-2-5-13-35)21-25-43(39)54(42)37-23-27-47-49(31-37)58-45-19-11-9-17-41(45)53-51(58)56(47)36-14-6-3-7-15-36/h2-31H,1H3.
What are the key properties of 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole?
2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 743.87 g/mol, XLogP of 12.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)carbazol-9-yl]-5-phenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 118243458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).