4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine

C42H31N — CID 167149498

IUPAC4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine
SMILESCc1ccc2c3ccccc3c3ccc(C4C=CC=C(c5cc(-c6ccccc6)nc(-c6ccccc6)c5)C4)cc3c2c1
InChIInChI=1S/C42H31N/c1-28-19-21-37-35-17-8-9-18-36(35)38-22-20-33(25-40(38)39(37)23-28)31-15-10-16-32(24-31)34-26-41(29-11-4-2-5-12-29)43-42(27-34)30-13-6-3-7-14-30/h2-23,25-27,31H,24H2,1H3
InChIKeyWBHZCBTWAHCWNJ-UHFFFAOYSA-N
MW549.72 g/mol
LogP11.31
Rot. Bonds4

About 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine

4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine (PubChem CID 167149498) has the molecular formula C42H31N and a molecular weight of 549.72 g/mol. Its IUPAC name is 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine.

Molecular Properties

Compound Name4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine
PubChem CID167149498
Molecular FormulaC42H31N
Molecular Weight549.72 g/mol
Exact Mass549.25
IUPAC Name4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine
SMILESCc1ccc2c3ccccc3c3ccc(C4C=CC=C(c5cc(-c6ccccc6)nc(-c6ccccc6)c5)C4)cc3c2c1
InChIInChI=1S/C42H31N/c1-28-19-21-37-35-17-8-9-18-36(35)38-22-20-33(25-40(38)39(37)23-28)31-15-10-16-32(24-31)34-26-41(29-11-4-2-5-12-29)43-42(27-34)30-13-6-3-7-14-30/h2-23,25-27,31H,24H2,1H3
InChIKeyWBHZCBTWAHCWNJ-UHFFFAOYSA-N
XLogP11.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine?
The IUPAC name of 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine (CID 167149498) is 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine.
What is the SMILES notation for 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine?
The canonical SMILES for 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine is Cc1ccc2c3ccccc3c3ccc(C4C=CC=C(c5cc(-c6ccccc6)nc(-c6ccccc6)c5)C4)cc3c2c1.
What is the InChIKey of 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine?
The InChIKey is WBHZCBTWAHCWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N/c1-28-19-21-37-35-17-8-9-18-36(35)38-22-20-33(25-40(38)39(37)23-28)31-15-10-16-32(24-31)34-26-41(29-11-4-2-5-12-29)43-42(27-34)30-13-6-3-7-14-30/h2-23,25-27,31H,24H2,1H3.
What are the key properties of 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine?
4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine has a molecular weight of 549.72 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(11-methyltriphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-2,6-diphenylpyridine is sourced from PubChem (CID 167149498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).