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

C55H35N3 — CID 138644120

IUPAC1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)cc4)cc3)c3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C55H35N3/c1-2-13-42(14-3-1)51-34-49(54-48-17-9-8-12-40(48)30-31-50(54)56-51)41-24-18-38(19-25-41)39-20-26-43(27-21-39)52-35-53(46-28-22-36-10-4-6-15-44(36)32-46)58-55(57-52)47-29-23-37-11-5-7-16-45(37)33-47/h1-35H
InChIKeyMYLPDNOJSMTERL-UHFFFAOYSA-N
MW737.91 g/mol
LogP14.49
Rot. Bonds6

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

1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 138644120) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

Compound Name1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline
PubChem CID138644120
Molecular FormulaC55H35N3
Molecular Weight737.91 g/mol
Exact Mass737.28
IUPAC Name1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)cc4)cc3)c3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C55H35N3/c1-2-13-42(14-3-1)51-34-49(54-48-17-9-8-12-40(48)30-31-50(54)56-51)41-24-18-38(19-25-41)39-20-26-43(27-21-39)52-35-53(46-28-22-36-10-4-6-15-44(36)32-46)58-55(57-52)47-29-23-37-11-5-7-16-45(37)33-47/h1-35H
InChIKeyMYLPDNOJSMTERL-UHFFFAOYSA-N
XLogP14.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 514.49
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-(4,6-dinaphthalen-2-ylpyrimidin-2-yl)phenyl]-3-phenylbenzo[f]quinoline
CID 146185511
3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 146185305
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
1-phenyl-8-[4-[3-[4-[4-[3-(1-phenylbenzo[f]quinolin-3-yl)phenyl]phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[f]quinoline
CID 138643638
1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185499
1-phenyl-3-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[f]quinoline
CID 146185379
1-[3-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185485
8-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568855
3-phenyl-1-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[f]quinoline
CID 146185375
1,3-diphenyl-9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]benzo[f]quinoline
CID 166569146
3-phenyl-1-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[f]quinoline
CID 146185486
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568788

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline?
The IUPAC name of 1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline (CID 138644120) is 1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline.
What is the SMILES notation for 1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline?
The canonical SMILES for 1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccc7ccccc7c6)nc(-c6ccc7ccccc7c6)n5)cc4)cc3)c3c(ccc4ccccc43)n2)cc1.
What is the InChIKey of 1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline?
The InChIKey is MYLPDNOJSMTERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-2-13-42(14-3-1)51-34-49(54-48-17-9-8-12-40(48)30-31-50(54)56-51)41-24-18-38(19-25-41)39-20-26-43(27-21-39)52-35-53(46-28-22-36-10-4-6-15-44(36)32-46)58-55(57-52)47-29-23-37-11-5-7-16-45(37)33-47/h1-35H.
What are the key properties of 1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline?
1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline has a molecular weight of 737.91 g/mol, XLogP of 14.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 138644120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).