1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline

C44H28N2 — CID 138643705

IUPAC1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc6cnccc56)c5ccccc45)c3)c3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C44H28N2/c1-2-11-30(12-3-1)43-27-41(44-36-16-5-4-10-29(36)20-23-42(44)46-43)32-14-8-13-31(26-32)34-21-22-40(39-18-7-6-17-37(34)39)38-19-9-15-33-28-45-25-24-35(33)38/h1-28H
InChIKeyZSPQPYJJHHETGA-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.76
Rot. Bonds4

About 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline

1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 138643705) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

Compound Name1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline
PubChem CID138643705
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc6cnccc56)c5ccccc45)c3)c3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C44H28N2/c1-2-11-30(12-3-1)43-27-41(44-36-16-5-4-10-29(36)20-23-42(44)46-43)32-14-8-13-31(26-32)34-21-22-40(39-18-7-6-17-37(34)39)38-19-9-15-33-28-45-25-24-35(33)38/h1-28H
InChIKeyZSPQPYJJHHETGA-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline
CID 138643909
1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 138643962
1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 138643845
1-(4-isoquinolin-4-ylphenyl)-3-phenylbenzo[f]quinoline;1-(4-isoquinolin-5-ylphenyl)-3-phenylbenzo[f]quinoline;1-(4-isoquinolin-8-ylphenyl)-3-phenylbenzo[f]quinoline;3-phenyl-1-(4-quinolin-8-ylphenyl)benzo[f]quinoline
CID 159276112
1-phenyl-3-pyridin-4-ylbenzo[f]quinoline chloride
CID 53347208
1-phenyl-3-pyridin-3-ylbenzo[f]quinoline
CID 2248804
1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185478
3-phenyl-1-[3-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzo[f]quinoline
CID 138643958
2,9-diphenyl-5-[4-[3-(3-phenylbenzo[f]quinolin-1-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 138643643
3-[3-(2,6-dipyridin-3-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 146185411
3-[3-(4,6-dipyridin-3-ylpyrimidin-2-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 146185536
3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
CID 146185318

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline?
The IUPAC name of 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline (CID 138643705) is 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline.
What is the SMILES notation for 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline?
The canonical SMILES for 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc6cnccc56)c5ccccc45)c3)c3c(ccc4ccccc43)n2)cc1.
What is the InChIKey of 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline?
The InChIKey is ZSPQPYJJHHETGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-2-11-30(12-3-1)43-27-41(44-36-16-5-4-10-29(36)20-23-42(44)46-43)32-14-8-13-31(26-32)34-21-22-40(39-18-7-6-17-37(34)39)38-19-9-15-33-28-45-25-24-35(33)38/h1-28H.
What are the key properties of 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline?
1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline has a molecular weight of 584.72 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 138643705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).