2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile

C36H40N4 — CID 146538536

IUPAC2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile
SMILESN#CC1=NC(C2=CCCC(C3=CC(N4C5=C(C=CCC5)N(C5C=CC=CC5)C5C=CC=CC54)CCC3)C2)CC=C1
InChIInChI=1S/C36H40N4/c37-25-29-14-10-18-32(38-29)28-13-8-11-26(23-28)27-12-9-17-31(24-27)40-35-21-6-4-19-33(35)39(30-15-2-1-3-16-30)34-20-5-7-22-36(34)40/h1-6,10,13-15,19-21,24,26,30-33,35H,7-9,11-12,16-18,22-23H2
InChIKeySUFFLWYNGCIHHR-UHFFFAOYSA-N
MW528.74 g/mol
LogP7.41
Rot. Bonds4

About 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile

2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile (PubChem CID 146538536) has the molecular formula C36H40N4 and a molecular weight of 528.74 g/mol. Its IUPAC name is 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile.

Molecular Properties

Compound Name2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile
PubChem CID146538536
Molecular FormulaC36H40N4
Molecular Weight528.74 g/mol
Exact Mass528.33
IUPAC Name2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile
SMILESN#CC1=NC(C2=CCCC(C3=CC(N4C5=C(C=CCC5)N(C5C=CC=CC5)C5C=CC=CC54)CCC3)C2)CC=C1
InChIInChI=1S/C36H40N4/c37-25-29-14-10-18-32(38-29)28-13-8-11-26(23-28)27-12-9-17-31(24-27)40-35-21-6-4-19-33(35)39(30-15-2-1-3-16-30)34-20-5-7-22-36(34)40/h1-6,10,13-15,19-21,24,26,30-33,35H,7-9,11-12,16-18,22-23H2
InChIKeySUFFLWYNGCIHHR-UHFFFAOYSA-N
XLogP7.41
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile?
The IUPAC name of 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile (CID 146538536) is 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile.
What is the SMILES notation for 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile?
The canonical SMILES for 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile is N#CC1=NC(C2=CCCC(C3=CC(N4C5=C(C=CCC5)N(C5C=CC=CC5)C5C=CC=CC54)CCC3)C2)CC=C1.
What is the InChIKey of 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile?
The InChIKey is SUFFLWYNGCIHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N4/c37-25-29-14-10-18-32(38-29)28-13-8-11-26(23-28)27-12-9-17-31(24-27)40-35-21-6-4-19-33(35)39(30-15-2-1-3-16-30)34-20-5-7-22-36(34)40/h1-6,10,13-15,19-21,24,26,30-33,35H,7-9,11-12,16-18,22-23H2.
What are the key properties of 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile?
2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile has a molecular weight of 528.74 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(10-cyclohexa-2,4-dien-1-yl-3,4,5a,9a-tetrahydrophenazin-5-yl)cyclohexen-1-yl]cyclohexen-1-yl]-2,3-dihydropyridine-6-carbonitrile is sourced from PubChem (CID 146538536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).