6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole

C21H20N2 — CID 145498339

IUPAC6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole
SMILESCn1c(-c2ccccc2)nc2ccc(C3=CCCCC=C3)cc21
InChIInChI=1S/C21H20N2/c1-23-20-15-18(16-9-5-2-3-6-10-16)13-14-19(20)22-21(23)17-11-7-4-8-12-17/h4-5,7-15H,2-3,6H2,1H3
InChIKeyRPLCBOOGJUXZRB-UHFFFAOYSA-N
MW300.41 g/mol
LogP5.36
Rot. Bonds2

About 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole

6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole (PubChem CID 145498339) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole.

Molecular Properties

Compound Name6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole
PubChem CID145498339
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC Name6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole
SMILESCn1c(-c2ccccc2)nc2ccc(C3=CCCCC=C3)cc21
InChIInChI=1S/C21H20N2/c1-23-20-15-18(16-9-5-2-3-6-10-16)13-14-19(20)22-21(23)17-11-7-4-8-12-17/h4-5,7-15H,2-3,6H2,1H3
InChIKeyRPLCBOOGJUXZRB-UHFFFAOYSA-N
XLogP5.36
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole?
The IUPAC name of 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole (CID 145498339) is 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole.
What is the SMILES notation for 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole?
The canonical SMILES for 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole is Cn1c(-c2ccccc2)nc2ccc(C3=CCCCC=C3)cc21.
What is the InChIKey of 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole?
The InChIKey is RPLCBOOGJUXZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2/c1-23-20-15-18(16-9-5-2-3-6-10-16)13-14-19(20)22-21(23)17-11-7-4-8-12-17/h4-5,7-15H,2-3,6H2,1H3.
What are the key properties of 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole?
6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole has a molecular weight of 300.41 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohepta-1,6-dien-1-yl-1-methyl-2-phenylbenzimidazole is sourced from PubChem (CID 145498339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).