4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine

C42H31N — CID 88554572

IUPAC4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine
SMILESCc1ccc2cc(-c3c4ccccc4c(-c4ccc(C5=CC(c6ccncc6)=CCC5)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C42H31N/c1-28-13-14-35-27-36(20-19-34(35)25-28)42-39-11-4-2-9-37(39)41(38-10-3-5-12-40(38)42)31-17-15-29(16-18-31)32-7-6-8-33(26-32)30-21-23-43-24-22-30/h2-5,8-27H,6-7H2,1H3
InChIKeyAEKASBSWEXPKCU-UHFFFAOYSA-N
MW549.72 g/mol
LogP11.44
Rot. Bonds4

About 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine

4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine (PubChem CID 88554572) has the molecular formula C42H31N and a molecular weight of 549.72 g/mol. Its IUPAC name is 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine.

Molecular Properties

Compound Name4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine
PubChem CID88554572
Molecular FormulaC42H31N
Molecular Weight549.72 g/mol
Exact Mass549.25
IUPAC Name4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine
SMILESCc1ccc2cc(-c3c4ccccc4c(-c4ccc(C5=CC(c6ccncc6)=CCC5)cc4)c4ccccc34)ccc2c1
InChIInChI=1S/C42H31N/c1-28-13-14-35-27-36(20-19-34(35)25-28)42-39-11-4-2-9-37(39)41(38-10-3-5-12-40(38)42)31-17-15-29(16-18-31)32-7-6-8-33(26-32)30-21-23-43-24-22-30/h2-5,8-27H,6-7H2,1H3
InChIKeyAEKASBSWEXPKCU-UHFFFAOYSA-N
XLogP11.44
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 ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[7-[10-(4-methylphenyl)anthracen-9-yl]naphthalen-2-yl]phenyl]pyridine
CID 88554433
2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]-4-pyridin-4-ylpyridine
CID 88551893
9,10-bis(7-methylnaphthalen-2-yl)anthracene
CID 140856010
3,6-bis[10-(4-methylphenyl)anthracen-9-yl]phenanthrene
CID 168838204
4-[6-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-3,4-dihydropyridin-2-yl]pyridine
CID 88551723
3-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]pyridine
CID 88552191
6-[4-[3-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]phenyl]-3,4-dihydropyridine
CID 88554494
4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]pyridine
CID 89001182
2-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]pyridine
CID 88552190
2-methylnaphthalene;9-methyl-10-(4-phenylphenyl)anthracene;toluene
CID 143494695
4-[10-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)anthracen-9-yl]pyridine
CID 167411574
4-[7-[10-(4-tert-butylphenyl)anthracen-9-yl]naphthalen-2-yl]pyridine
CID 88554710

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine?
The IUPAC name of 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine (CID 88554572) is 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine.
What is the SMILES notation for 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine?
The canonical SMILES for 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine is Cc1ccc2cc(-c3c4ccccc4c(-c4ccc(C5=CC(c6ccncc6)=CCC5)cc4)c4ccccc34)ccc2c1.
What is the InChIKey of 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine?
The InChIKey is AEKASBSWEXPKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N/c1-28-13-14-35-27-36(20-19-34(35)25-28)42-39-11-4-2-9-37(39)41(38-10-3-5-12-40(38)42)31-17-15-29(16-18-31)32-7-6-8-33(26-32)30-21-23-43-24-22-30/h2-5,8-27H,6-7H2,1H3.
What are the key properties of 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine?
4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine has a molecular weight of 549.72 g/mol, XLogP of 11.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[10-(6-methylnaphthalen-2-yl)anthracen-9-yl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine is sourced from PubChem (CID 88554572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).