3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile

C43H29N3 — CID 142487970

IUPAC3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile
SMILESN#Cc1cc(-c2cccc3ccc(-c4ccc(C5=CC(c6ccccc6)=NC(c6ccccc6)N5)cc4)cc23)cc2ccccc12
InChIInChI=1S/C43H29N3/c44-28-37-25-36(24-35-14-7-8-16-38(35)37)39-17-9-15-30-20-23-34(26-40(30)39)29-18-21-32(22-19-29)42-27-41(31-10-3-1-4-11-31)45-43(46-42)33-12-5-2-6-13-33/h1-27,43,46H
InChIKeyDHQSMUQUIYARSC-UHFFFAOYSA-N
MW587.73 g/mol
LogP10.33
Rot. Bonds5

About 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile

3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile (PubChem CID 142487970) has the molecular formula C43H29N3 and a molecular weight of 587.73 g/mol. Its IUPAC name is 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile
PubChem CID142487970
Molecular FormulaC43H29N3
Molecular Weight587.73 g/mol
Exact Mass587.24
IUPAC Name3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile
SMILESN#Cc1cc(-c2cccc3ccc(-c4ccc(C5=CC(c6ccccc6)=NC(c6ccccc6)N5)cc4)cc23)cc2ccccc12
InChIInChI=1S/C43H29N3/c44-28-37-25-36(24-35-14-7-8-16-38(35)37)39-17-9-15-30-20-23-34(26-40(30)39)29-18-21-32(22-19-29)42-27-41(31-10-3-1-4-11-31)45-43(46-42)33-12-5-2-6-13-33/h1-27,43,46H
InChIKeyDHQSMUQUIYARSC-UHFFFAOYSA-N
XLogP10.33
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.73
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-diphenyl-4-(4-phenylnaphthalen-2-yl)-1,2-dihydropyrimidine
CID 174321754
7-[4-(2,6-diphenyl-1,2-dihydropyrimidin-4-yl)phenyl]-3-(6-naphthalen-1-ylnaphthalen-2-yl)benzo[c]carbazole
CID 137214923
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
4-[3-[2-phenyl-6-[2-[2-[3-(2-phenylquinazolin-4-yl)phenyl]phenyl]phenyl]-1,2-dihydropyrimidin-4-yl]phenyl]benzonitrile
CID 174308692
6-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-4-naphthalen-1-yl-2-phenyl-1,2-dihydropyrimidine
CID 137302868
4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]-2,6-diphenyl-1,2-dihydro-1,3,5-triazine
CID 148755581
4-[4-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]dibenzothiophen-1-yl]phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 142453202
2-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 163851529
4-(3-naphthalen-2-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)-1,2-dihydropyrimidine
CID 145302608
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
2-[4-[1-[2-[4-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 170277804
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile (CID 142487970) is 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile is N#Cc1cc(-c2cccc3ccc(-c4ccc(C5=CC(c6ccccc6)=NC(c6ccccc6)N5)cc4)cc23)cc2ccccc12.
What is the InChIKey of 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile?
The InChIKey is DHQSMUQUIYARSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N3/c44-28-37-25-36(24-35-14-7-8-16-38(35)37)39-17-9-15-30-20-23-34(26-40(30)39)29-18-21-32(22-19-29)42-27-41(31-10-3-1-4-11-31)45-43(46-42)33-12-5-2-6-13-33/h1-27,43,46H.
What are the key properties of 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile?
3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile has a molecular weight of 587.73 g/mol, XLogP of 10.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]naphthalen-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 142487970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).