5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole

C38H26N4 — CID 90090656

IUPAC5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
SMILESCc1cccc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6n6c7ccccc7nc56)ccc43)c2)c1
InChIInChI=1S/C38H26N4/c1-25-10-8-11-26(22-25)27-12-9-13-28(23-27)40-33-16-4-2-14-30(33)31-24-29(20-21-34(31)40)41-36-18-6-7-19-37(36)42-35-17-5-3-15-32(35)39-38(41)42/h2-24H,1H3
InChIKeyCTFQOVOYNXSDDJ-UHFFFAOYSA-N
MW538.65 g/mol
LogP9.50
Rot. Bonds3

About 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole

5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 90090656) has the molecular formula C38H26N4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
PubChem CID90090656
Molecular FormulaC38H26N4
Molecular Weight538.65 g/mol
Exact Mass538.22
IUPAC Name5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole
SMILESCc1cccc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6n6c7ccccc7nc56)ccc43)c2)c1
InChIInChI=1S/C38H26N4/c1-25-10-8-11-26(22-25)27-12-9-13-28(23-27)40-33-16-4-2-14-30(33)31-24-29(20-21-34(31)40)41-36-18-6-7-19-37(36)42-35-17-5-3-15-32(35)39-38(41)42/h2-24H,1H3
InChIKeyCTFQOVOYNXSDDJ-UHFFFAOYSA-N
XLogP9.50
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole (CID 90090656) is 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole is Cc1cccc(-c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6n6c7ccccc7nc56)ccc43)c2)c1.
What is the InChIKey of 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?
The InChIKey is CTFQOVOYNXSDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4/c1-25-10-8-11-26(22-25)27-12-9-13-28(23-27)40-33-16-4-2-14-30(33)31-24-29(20-21-34(31)40)41-36-18-6-7-19-37(36)42-35-17-5-3-15-32(35)39-38(41)42/h2-24H,1H3.
What are the key properties of 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole?
5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 538.65 g/mol, XLogP of 9.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[3-(3-methylphenyl)phenyl]carbazol-3-yl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 90090656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).