2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile

C40H24N2 — CID 70959605

IUPAC2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cc2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)nc2c2ccccc12
InChIInChI=1S/C40H24N2/c41-25-28-13-3-6-18-31(28)36-23-38-37(32-21-9-14-26-11-1-4-16-29(26)32)24-39(42-40(38)35-20-8-7-19-33(35)36)34-22-10-15-27-12-2-5-17-30(27)34/h1-24H
InChIKeyKCPJKVWHKGDGFS-UHFFFAOYSA-N
MW532.65 g/mol
LogP10.57
Rot. Bonds3

About 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile

2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile (PubChem CID 70959605) has the molecular formula C40H24N2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile.

Molecular Properties

Compound Name2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile
PubChem CID70959605
Molecular FormulaC40H24N2
Molecular Weight532.65 g/mol
Exact Mass532.19
IUPAC Name2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cc2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)nc2c2ccccc12
InChIInChI=1S/C40H24N2/c41-25-28-13-3-6-18-31(28)36-23-38-37(32-21-9-14-26-11-1-4-16-29(26)32)24-39(42-40(38)35-20-8-7-19-33(35)36)34-22-10-15-27-12-2-5-17-30(27)34/h1-24H
InChIKeyKCPJKVWHKGDGFS-UHFFFAOYSA-N
XLogP10.57
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 510.57
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile?
The IUPAC name of 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile (CID 70959605) is 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile.
What is the SMILES notation for 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile?
The canonical SMILES for 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile is N#Cc1ccccc1-c1cc2c(-c3cccc4ccccc34)cc(-c3cccc4ccccc34)nc2c2ccccc12.
What is the InChIKey of 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile?
The InChIKey is KCPJKVWHKGDGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N2/c41-25-28-13-3-6-18-31(28)36-23-38-37(32-21-9-14-26-11-1-4-16-29(26)32)24-39(42-40(38)35-20-8-7-19-33(35)36)34-22-10-15-27-12-2-5-17-30(27)34/h1-24H.
What are the key properties of 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile?
2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile has a molecular weight of 532.65 g/mol, XLogP of 10.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinaphthalen-1-ylbenzo[h]quinolin-6-yl)benzonitrile is sourced from PubChem (CID 70959605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).