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

C49H31N5 — CID 146185318

IUPAC3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccncc6)nc(-c6ccncc6)n5)c5ccccc45)cc3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C49H31N5/c1-2-8-32(9-3-1)43-30-45(52-44-21-18-33-10-4-5-11-39(33)48(43)44)35-16-14-34(15-17-35)38-19-20-42(41-13-7-6-12-40(38)41)47-31-46(36-22-26-50-27-23-36)53-49(54-47)37-24-28-51-29-25-37/h1-31H
InChIKeyTVKIBYUZPNBGFZ-UHFFFAOYSA-N
MW689.82 g/mol
LogP12.12
Rot. Bonds6

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

3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline (PubChem CID 146185318) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline.

Molecular Properties

Compound Name3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
PubChem CID146185318
Molecular FormulaC49H31N5
Molecular Weight689.82 g/mol
Exact Mass689.26
IUPAC Name3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccncc6)nc(-c6ccncc6)n5)c5ccccc45)cc3)nc3ccc4ccccc4c23)cc1
InChIInChI=1S/C49H31N5/c1-2-8-32(9-3-1)43-30-45(52-44-21-18-33-10-4-5-11-39(33)48(43)44)35-16-14-34(15-17-35)38-19-20-42(41-13-7-6-12-40(38)41)47-31-46(36-22-26-50-27-23-36)53-49(54-47)37-24-28-51-29-25-37/h1-31H
InChIKeyTVKIBYUZPNBGFZ-UHFFFAOYSA-N
XLogP12.12
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.82
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185478
1-phenyl-3-pyridin-4-ylbenzo[f]quinoline chloride
CID 53347208
3-[4-[4-(2,6-dipyridin-3-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
CID 146185312
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline
CID 146185651
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-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-[4-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[f]quinoline
CID 146185379
1-(4-bromophenyl)-3-pyridin-4-ylbenzo[f]quinoline
CID 2248141
3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 146185305
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline?
The IUPAC name of 3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline (CID 146185318) is 3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline.
What is the SMILES notation for 3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline?
The canonical SMILES for 3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cc(-c6ccncc6)nc(-c6ccncc6)n5)c5ccccc45)cc3)nc3ccc4ccccc4c23)cc1.
What is the InChIKey of 3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline?
The InChIKey is TVKIBYUZPNBGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-2-8-32(9-3-1)43-30-45(52-44-21-18-33-10-4-5-11-39(33)48(43)44)35-16-14-34(15-17-35)38-19-20-42(41-13-7-6-12-40(38)41)47-31-46(36-22-26-50-27-23-36)53-49(54-47)37-24-28-51-29-25-37/h1-31H.
What are the key properties of 3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline?
3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline has a molecular weight of 689.82 g/mol, XLogP of 12.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline is sourced from PubChem (CID 146185318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).