5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile

C30H23N3S — CID 146538165

IUPAC5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile
SMILESN#CC1CC=C(c2cccc(C3C=CC=CC3N3c4ccccc4Sc4ccccc43)c2)C=N1
InChIInChI=1S/C30H23N3S/c31-19-24-17-16-23(20-32-24)21-8-7-9-22(18-21)25-10-1-2-11-26(25)33-27-12-3-5-14-29(27)34-30-15-6-4-13-28(30)33/h1-16,18,20,24-26H,17H2
InChIKeyJHVJQYTYADXHQR-UHFFFAOYSA-N
MW457.60 g/mol
LogP7.32
Rot. Bonds3

About 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile

5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile (PubChem CID 146538165) has the molecular formula C30H23N3S and a molecular weight of 457.60 g/mol. Its IUPAC name is 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile
PubChem CID146538165
Molecular FormulaC30H23N3S
Molecular Weight457.60 g/mol
Exact Mass457.16
IUPAC Name5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile
SMILESN#CC1CC=C(c2cccc(C3C=CC=CC3N3c4ccccc4Sc4ccccc43)c2)C=N1
InChIInChI=1S/C30H23N3S/c31-19-24-17-16-23(20-32-24)21-8-7-9-22(18-21)25-10-1-2-11-26(25)33-27-12-3-5-14-29(27)34-30-15-6-4-13-28(30)33/h1-16,18,20,24-26H,17H2
InChIKeyJHVJQYTYADXHQR-UHFFFAOYSA-N
XLogP7.32
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile?
The IUPAC name of 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile (CID 146538165) is 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile?
The canonical SMILES for 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile is N#CC1CC=C(c2cccc(C3C=CC=CC3N3c4ccccc4Sc4ccccc43)c2)C=N1.
What is the InChIKey of 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile?
The InChIKey is JHVJQYTYADXHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3S/c31-19-24-17-16-23(20-32-24)21-8-7-9-22(18-21)25-10-1-2-11-26(25)33-27-12-3-5-14-29(27)34-30-15-6-4-13-28(30)33/h1-16,18,20,24-26H,17H2.
What are the key properties of 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile?
5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile has a molecular weight of 457.60 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(6-phenothiazin-10-ylcyclohexa-2,4-dien-1-yl)phenyl]-2,3-dihydropyridine-2-carbonitrile is sourced from PubChem (CID 146538165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).