2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole

C39H27N3 — CID 170236086

IUPAC2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
SMILESCc1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3ccc(-c4ccccn4)cc3)c3ccccc23)c1
InChIInChI=1S/C39H27N3/c1-26-41-36-18-6-7-19-37(36)42(26)30-12-10-11-29(25-30)39-33-15-4-2-13-31(33)38(32-14-3-5-16-34(32)39)28-22-20-27(21-23-28)35-17-8-9-24-40-35/h2-25H,1H3
InChIKeyYQORVPSKYVYYQP-UHFFFAOYSA-N
MW537.67 g/mol
LogP10.04
Rot. Bonds4

About 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole

2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (PubChem CID 170236086) has the molecular formula C39H27N3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
PubChem CID170236086
Molecular FormulaC39H27N3
Molecular Weight537.67 g/mol
Exact Mass537.22
IUPAC Name2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
SMILESCc1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3ccc(-c4ccccn4)cc3)c3ccccc23)c1
InChIInChI=1S/C39H27N3/c1-26-41-36-18-6-7-19-37(36)42(26)30-12-10-11-29(25-30)39-33-15-4-2-13-31(33)38(32-14-3-5-16-34(32)39)28-22-20-27(21-23-28)35-17-8-9-24-40-35/h2-25H,1H3
InChIKeyYQORVPSKYVYYQP-UHFFFAOYSA-N
XLogP10.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.67
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?
The IUPAC name of 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole (CID 170236086) is 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole.
What is the SMILES notation for 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?
The canonical SMILES for 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is Cc1nc2ccccc2n1-c1cccc(-c2c3ccccc3c(-c3ccc(-c4ccccn4)cc3)c3ccccc23)c1.
What is the InChIKey of 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?
The InChIKey is YQORVPSKYVYYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3/c1-26-41-36-18-6-7-19-37(36)42(26)30-12-10-11-29(25-30)39-33-15-4-2-13-31(33)38(32-14-3-5-16-34(32)39)28-22-20-27(21-23-28)35-17-8-9-24-40-35/h2-25H,1H3.
What are the key properties of 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole?
2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 537.67 g/mol, XLogP of 10.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 170236086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).