4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile

C39H23N3 — CID 146654265

IUPAC4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(-c4cc(-c5ccc6ccc7cccnc7c6n5)c5ccccc5c4)ccc3c2)cc1
InChIInChI=1S/C39H23N3/c40-24-25-7-9-26(10-8-25)29-13-14-31-21-32(16-15-30(31)20-29)34-22-33-4-1-2-6-35(33)36(23-34)37-18-17-28-12-11-27-5-3-19-41-38(27)39(28)42-37/h1-23H
InChIKeyKTRQYZNDPMCIRI-UHFFFAOYSA-N
MW533.63 g/mol
LogP9.96
Rot. Bonds3

About 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile

4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile (PubChem CID 146654265) has the molecular formula C39H23N3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
PubChem CID146654265
Molecular FormulaC39H23N3
Molecular Weight533.63 g/mol
Exact Mass533.19
IUPAC Name4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc(-c4cc(-c5ccc6ccc7cccnc7c6n5)c5ccccc5c4)ccc3c2)cc1
InChIInChI=1S/C39H23N3/c40-24-25-7-9-26(10-8-25)29-13-14-31-21-32(16-15-30(31)20-29)34-22-33-4-1-2-6-35(33)36(23-34)37-18-17-28-12-11-27-5-3-19-41-38(27)39(28)42-37/h1-23H
InChIKeyKTRQYZNDPMCIRI-UHFFFAOYSA-N
XLogP9.96
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 59.96
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

4-[3-[3-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654295
4-[3-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654272
4-[4-[4,6-bis[4-(1,10-phenanthrolin-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 137489964
4-[6-[5-[9-[2-[7-(4-cyanophenyl)naphthalen-2-yl]naphthalen-1-yl]-1,10-phenanthrolin-4-yl]-1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654066
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]-1,10-phenanthroline
CID 121460952
4-[7-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146654069
2-naphthalen-2-yl-9-[4-[2-[2-(1,10-phenanthrolin-5-yl)quinolin-7-yl]quinolin-7-yl]phenyl]-1,10-phenanthroline
CID 164779383
4-[3-(9,9-dimethylxanthen-2-yl)-5-(1,10-phenanthrolin-2-yl)phenyl]benzonitrile
CID 163426407
2-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]-1,10-phenanthroline;2-[6-[2-(1,10-phenanthrolin-2-yl)quinolin-7-yl]quinolin-2-yl]-1,10-phenanthroline
CID 165036235
2-[4-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 145221304
2-naphthalen-1-yl-9-quinolin-8-yl-1,10-phenanthroline
CID 134167279
2-[7-(2-naphthalen-2-ylquinolin-6-yl)quinolin-2-yl]-1,10-phenanthroline;2-[7-(2-phenanthren-9-ylquinolin-6-yl)quinolin-2-yl]-1,10-phenanthroline;2-[6-[2-(1,10-phenanthrolin-2-yl)quinolin-7-yl]quinolin-2-yl]-1,10-phenanthroline
CID 165008986

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile (CID 146654265) is 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3cc(-c4cc(-c5ccc6ccc7cccnc7c6n5)c5ccccc5c4)ccc3c2)cc1.
What is the InChIKey of 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile?
The InChIKey is KTRQYZNDPMCIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3/c40-24-25-7-9-26(10-8-25)29-13-14-31-21-32(16-15-30(31)20-29)34-22-33-4-1-2-6-35(33)36(23-34)37-18-17-28-12-11-27-5-3-19-41-38(27)39(28)42-37/h1-23H.
What are the key properties of 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile?
4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile has a molecular weight of 533.63 g/mol, XLogP of 9.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 146654265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).