2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile

C42H26N4 — CID 146332284

IUPAC2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc(-c2ccccc2C#N)c2cc(-c3ccc4c(c3)C=CCC4)cc(-c3ccc4ccccc4c3)c2n1
InChIInChI=1S/C42H26N4/c43-25-33-13-5-7-15-36(33)40-39-24-35(31-19-17-27-9-1-3-11-29(27)21-31)23-38(32-20-18-28-10-2-4-12-30(28)22-32)41(39)46-42(45-40)37-16-8-6-14-34(37)26-44/h2-8,10-24H,1,9H2
InChIKeyIUJHGPDNYKUGMB-UHFFFAOYSA-N
MW586.70 g/mol
LogP10.15
Rot. Bonds4

About 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile

2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile (PubChem CID 146332284) has the molecular formula C42H26N4 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile
PubChem CID146332284
Molecular FormulaC42H26N4
Molecular Weight586.70 g/mol
Exact Mass586.22
IUPAC Name2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile
SMILESN#Cc1ccccc1-c1nc(-c2ccccc2C#N)c2cc(-c3ccc4c(c3)C=CCC4)cc(-c3ccc4ccccc4c3)c2n1
InChIInChI=1S/C42H26N4/c43-25-33-13-5-7-15-36(33)40-39-24-35(31-19-17-27-9-1-3-11-29(27)21-31)23-38(32-20-18-28-10-2-4-12-30(28)22-32)41(39)46-42(45-40)37-16-8-6-14-34(37)26-44/h2-8,10-24H,1,9H2
InChIKeyIUJHGPDNYKUGMB-UHFFFAOYSA-N
XLogP10.15
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile?
The IUPAC name of 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile (CID 146332284) is 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile.
What is the SMILES notation for 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile?
The canonical SMILES for 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile is N#Cc1ccccc1-c1nc(-c2ccccc2C#N)c2cc(-c3ccc4c(c3)C=CCC4)cc(-c3ccc4ccccc4c3)c2n1.
What is the InChIKey of 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile?
The InChIKey is IUJHGPDNYKUGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4/c43-25-33-13-5-7-15-36(33)40-39-24-35(31-19-17-27-9-1-3-11-29(27)21-31)23-38(32-20-18-28-10-2-4-12-30(28)22-32)41(39)46-42(45-40)37-16-8-6-14-34(37)26-44/h2-8,10-24H,1,9H2.
What are the key properties of 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile?
2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile has a molecular weight of 586.70 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyanophenyl)-6-(5,6-dihydronaphthalen-2-yl)-8-naphthalen-2-ylquinazolin-4-yl]benzonitrile is sourced from PubChem (CID 146332284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).