4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile

C30H27N3S — CID 146538166

IUPAC4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1C1=CC(c2ccccc2N2C3C=CC=CC3SC3C=CCCC32)=CCC1
InChIInChI=1S/C30H27N3S/c31-19-23-20-32-17-16-24(23)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/h1-3,5-6,9-12,14-18,20,27-30H,4,7-8,13H2
InChIKeyZVTZWUCZBNHGNT-UHFFFAOYSA-N
MW461.63 g/mol
LogP6.72
Rot. Bonds3

About 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile

4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile (PubChem CID 146538166) has the molecular formula C30H27N3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile
PubChem CID146538166
Molecular FormulaC30H27N3S
Molecular Weight461.63 g/mol
Exact Mass461.19
IUPAC Name4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1C1=CC(c2ccccc2N2C3C=CC=CC3SC3C=CCCC32)=CCC1
InChIInChI=1S/C30H27N3S/c31-19-23-20-32-17-16-24(23)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/h1-3,5-6,9-12,14-18,20,27-30H,4,7-8,13H2
InChIKeyZVTZWUCZBNHGNT-UHFFFAOYSA-N
XLogP6.72
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[4-[2-(1,2,4a,4b,8a,9a-hexahydrocarbazol-9-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146538602
4-[2-(2-phenothiazin-10-ylphenyl)phenyl]pyridine-3-carbonitrile
CID 146543457
4-[(3S)-3-aminopyrrolidin-1-yl]pyridine-3-carbonitrile
CID 67060660
(4R)-4-[4-[6-(9,9a-dihydro-4aH-acridin-10-yl)cyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]-1-methyl-3,4-dihydro-2H-pyridine-6-carbonitrile
CID 146538745
6-[2-[6-(1,2-dihydrophenothiazin-10-yl)cyclohex-2-en-1-yl]phenyl]-3,4-dihydropyridine-5-carbonitrile
CID 146538441
4-(4-piperidin-1-ylphenyl)pyridine-3-carbonitrile
CID 118401000
4-[[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]amino]pyridine-3-carbonitrile
CID 171358976
17-prop-2-ynyl-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-2(7),3,5,8(21),11,13-hexaene
CID 86734687
4-[(2-methylcyclopropyl)amino]pyridine-3-carbonitrile
CID 130634869
4-[(E)-2-hydroxyethenyl]pyridine-3-carbonitrile
CID 135432173
4-(1,3-oxazol-2-yl)pyridine-3-carbonitrile
CID 82412176
4-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-3-[3-[3,6-bis(2-cyanophenyl)carbazol-9-yl]-4-pyridinyl]benzonitrile
CID 146409611

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile (CID 146538166) is 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile is N#Cc1cnccc1C1=CC(c2ccccc2N2C3C=CC=CC3SC3C=CCCC32)=CCC1.
What is the InChIKey of 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZVTZWUCZBNHGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3S/c31-19-23-20-32-17-16-24(23)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/h1-3,5-6,9-12,14-18,20,27-30H,4,7-8,13H2.
What are the key properties of 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile?
4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile has a molecular weight of 461.63 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(1,2,4a,5a,9a,10a-hexahydrophenothiazin-10-yl)phenyl]cyclohexa-1,3-dien-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146538166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).