3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole

C39H28N2 — CID 143396383

IUPAC3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole
SMILESCc1nc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2n1C1=CCC=CC=C1
InChIInChI=1S/C39H28N2/c1-26-40-38-36(31-22-20-27-12-6-8-14-29(27)24-31)34-18-10-11-19-35(34)37(32-23-21-28-13-7-9-15-30(28)25-32)39(38)41(26)33-16-4-2-3-5-17-33/h2-4,6-25H,5H2,1H3
InChIKeyMKTYNODVJYQEID-UHFFFAOYSA-N
MW524.67 g/mol
LogP10.50
Rot. Bonds3

About 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole

3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole (PubChem CID 143396383) has the molecular formula C39H28N2 and a molecular weight of 524.67 g/mol. Its IUPAC name is 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole.

Molecular Properties

Compound Name3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole
PubChem CID143396383
Molecular FormulaC39H28N2
Molecular Weight524.67 g/mol
Exact Mass524.23
IUPAC Name3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole
SMILESCc1nc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2n1C1=CCC=CC=C1
InChIInChI=1S/C39H28N2/c1-26-40-38-36(31-22-20-27-12-6-8-14-29(27)24-31)34-18-10-11-19-35(34)37(32-23-21-28-13-7-9-15-30(28)25-32)39(38)41(26)33-16-4-2-3-5-17-33/h2-4,6-25H,5H2,1H3
InChIKeyMKTYNODVJYQEID-UHFFFAOYSA-N
XLogP10.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole?
The IUPAC name of 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole (CID 143396383) is 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole.
What is the SMILES notation for 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole?
The canonical SMILES for 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole is Cc1nc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2n1C1=CCC=CC=C1.
What is the InChIKey of 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole?
The InChIKey is MKTYNODVJYQEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2/c1-26-40-38-36(31-22-20-27-12-6-8-14-29(27)24-31)34-18-10-11-19-35(34)37(32-23-21-28-13-7-9-15-30(28)25-32)39(38)41(26)33-16-4-2-3-5-17-33/h2-4,6-25H,5H2,1H3.
What are the key properties of 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole?
3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole has a molecular weight of 524.67 g/mol, XLogP of 10.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohepta-1,4,6-trien-1-yl-2-methyl-4,9-dinaphthalen-2-ylbenzo[f]benzimidazole is sourced from PubChem (CID 143396383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).