1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline

C52H39N — CID 166796410

IUPAC1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline
SMILESCC1(c2c3ccccc3c(-c3ccc(C4=CC=C(c5cc(-c6ccccc6)nc6ccc7ccccc7c56)CC4)cc3)c3ccccc23)C=CC=CC1
InChIInChI=1S/C52H39N/c1-52(32-12-3-13-33-52)51-44-20-10-8-18-42(44)49(43-19-9-11-21-45(43)51)40-28-24-36(25-29-40)35-22-26-38(27-23-35)46-34-48(39-15-4-2-5-16-39)53-47-31-30-37-14-6-7-17-41(37)50(46)47/h2-22,24-26,28-32,34H,23,27,33H2,1H3
InChIKeyBJPMCOPUCVPRHS-UHFFFAOYSA-N
MW677.89 g/mol
LogP14.06
Rot. Bonds5

About 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline

1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline (PubChem CID 166796410) has the molecular formula C52H39N and a molecular weight of 677.89 g/mol. Its IUPAC name is 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline.

Molecular Properties

Compound Name1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline
PubChem CID166796410
Molecular FormulaC52H39N
Molecular Weight677.89 g/mol
Exact Mass677.31
IUPAC Name1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline
SMILESCC1(c2c3ccccc3c(-c3ccc(C4=CC=C(c5cc(-c6ccccc6)nc6ccc7ccccc7c56)CC4)cc3)c3ccccc23)C=CC=CC1
InChIInChI=1S/C52H39N/c1-52(32-12-3-13-33-52)51-44-20-10-8-18-42(44)49(43-19-9-11-21-45(43)51)40-28-24-36(25-29-40)35-22-26-38(27-23-35)46-34-48(39-15-4-2-5-16-39)53-47-31-30-37-14-6-7-17-41(37)50(46)47/h2-22,24-26,28-32,34H,23,27,33H2,1H3
InChIKeyBJPMCOPUCVPRHS-UHFFFAOYSA-N
XLogP14.06
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 514.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline with MolForge

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Related Compounds

3-phenyl-1-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]benzo[f]quinoline
CID 146185541
2-(1-methylcyclohexa-2,4-dien-1-yl)-6-phenyl-4-(3-triphenylen-2-ylphenyl)pyridine
CID 146359975
1-[4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146188874
8-(10-naphthalen-2-ylanthracen-9-yl)-1,3-diphenylbenzo[f]quinoline
CID 166569139
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
3-(4-fluorophenyl)-1-phenylbenzo[f]quinoline
CID 17202000
1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline
CID 138643909
1-phenyl-3-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[f]quinoline
CID 146185379
3-phenyl-1-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[f]quinoline
CID 146185375
1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185499
3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 138644076
1-phenyl-3-pyridin-4-ylbenzo[f]quinoline chloride
CID 53347208

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline?
The IUPAC name of 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline (CID 166796410) is 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline.
What is the SMILES notation for 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline?
The canonical SMILES for 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline is CC1(c2c3ccccc3c(-c3ccc(C4=CC=C(c5cc(-c6ccccc6)nc6ccc7ccccc7c56)CC4)cc3)c3ccccc23)C=CC=CC1.
What is the InChIKey of 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline?
The InChIKey is BJPMCOPUCVPRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N/c1-52(32-12-3-13-33-52)51-44-20-10-8-18-42(44)49(43-19-9-11-21-45(43)51)40-28-24-36(25-29-40)35-22-26-38(27-23-35)46-34-48(39-15-4-2-5-16-39)53-47-31-30-37-14-6-7-17-41(37)50(46)47/h2-22,24-26,28-32,34H,23,27,33H2,1H3.
What are the key properties of 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline?
1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline has a molecular weight of 677.89 g/mol, XLogP of 14.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[10-(1-methylcyclohexa-2,4-dien-1-yl)anthracen-9-yl]phenyl]cyclohexa-1,3-dien-1-yl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 166796410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).