5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile

C34H39N5 — CID 130349449

About 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile

5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile (PubChem CID 130349449) has the molecular formula C34H39N5 and a molecular weight of 517.72 g/mol. Its IUPAC name is 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile
• PubChem CID: 130349449
• Molecular Formula: C34H39N5
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.32
• IUPAC Name: 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile
• SMILES: N#CC1C=CCC(C2C=CC=CC2NC2=CC(C3N4C(c5ccccc5)NC(C5CC=CCC5)N34)CC=C2)C1
• InChI: InChI=1S/C34H39N5/c35-23-24-11-9-16-27(21-24)30-19-7-8-20-31(30)36-29-18-10-17-28(22-29)34-38-32(25-12-3-1-4-13-25)37-33(39(34)38)26-14-5-2-6-15-26/h1-5,7-13,18-20,22,24,26-28,30-34,36-37H,6,14-17,21H2
• InChIKey: FTKUSSJNKWPENM-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 53.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.72
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile?

The IUPAC name of 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile (CID 130349449) is 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile.

What is the SMILES notation for 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile?

The canonical SMILES for 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile is N#CC1C=CCC(C2C=CC=CC2NC2=CC(C3N4C(c5ccccc5)NC(C5CC=CCC5)N34)CC=C2)C1.

What is the InChIKey of 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile?

The InChIKey is FTKUSSJNKWPENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N5/c35-23-24-11-9-16-27(21-24)30-19-7-8-20-31(30)36-29-18-10-17-28(22-29)34-38-32(25-12-3-1-4-13-25)37-33(39(34)38)26-14-5-2-6-15-26/h1-5,7-13,18-20,22,24,26-28,30-34,36-37H,6,14-17,21H2.

What are the key properties of 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile?

5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile has a molecular weight of 517.72 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[3-(2-cyclohex-3-en-1-yl-4-phenyl-1,3,5-triazabicyclo[3.1.0]hexan-6-yl)cyclohexa-1,5-dien-1-yl]amino]cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 130349449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).