1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline

C59H37N3 — CID 138643845

IUPAC1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)n5)c5ccccc45)c3)c3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C59H37N3/c1-2-18-41(19-3-1)55-36-53(58-47-26-9-6-17-40(47)31-34-54(58)60-55)43-23-12-22-42(35-43)46-32-33-52(49-28-11-10-27-48(46)49)59-61-56(50-29-13-20-38-15-4-7-24-44(38)50)37-57(62-59)51-30-14-21-39-16-5-8-25-45(39)51/h1-37H
InChIKeyCXDLYJMJSNNXKJ-UHFFFAOYSA-N
MW787.97 g/mol
LogP15.64
Rot. Bonds6

About 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline

1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 138643845) has the molecular formula C59H37N3 and a molecular weight of 787.97 g/mol. Its IUPAC name is 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

Compound Name1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
PubChem CID138643845
Molecular FormulaC59H37N3
Molecular Weight787.97 g/mol
Exact Mass787.30
IUPAC Name1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)n5)c5ccccc45)c3)c3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C59H37N3/c1-2-18-41(19-3-1)55-36-53(58-47-26-9-6-17-40(47)31-34-54(58)60-55)43-23-12-22-42(35-43)46-32-33-52(49-28-11-10-27-48(46)49)59-61-56(50-29-13-20-38-15-4-7-24-44(38)50)37-57(62-59)51-30-14-21-39-16-5-8-25-45(39)51/h1-37H
InChIKeyCXDLYJMJSNNXKJ-UHFFFAOYSA-N
XLogP15.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.97
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 138643962
3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 138644076
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
3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline
CID 146185486
1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185485
3-phenyl-1-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzo[f]quinoline
CID 138643926
1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185478
3-phenyl-1-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]phenyl]benzo[f]quinoline
CID 138643749
1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline
CID 138643705
1-[3-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline
CID 146185511
3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
CID 146185318
2-naphthalen-1-yl-4-(3-naphthalen-1-ylphenyl)-6-(4-phenylphenyl)pyrimidine
CID 130465785

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline?
The IUPAC name of 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline (CID 138643845) is 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline.
What is the SMILES notation for 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline?
The canonical SMILES for 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5nc(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)n5)c5ccccc45)c3)c3c(ccc4ccccc43)n2)cc1.
What is the InChIKey of 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline?
The InChIKey is CXDLYJMJSNNXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3/c1-2-18-41(19-3-1)55-36-53(58-47-26-9-6-17-40(47)31-34-54(58)60-55)43-23-12-22-42(35-43)46-32-33-52(49-28-11-10-27-48(46)49)59-61-56(50-29-13-20-38-15-4-7-24-44(38)50)37-57(62-59)51-30-14-21-39-16-5-8-25-45(39)51/h1-37H.
What are the key properties of 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline?
1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline has a molecular weight of 787.97 g/mol, XLogP of 15.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 138643845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).