2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine

C55H58N4 — CID 123595403

About 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine

2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine (PubChem CID 123595403) has the molecular formula C55H58N4 and a molecular weight of 775.10 g/mol. Its IUPAC name is 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine.

Molecular Properties

• Compound Name: 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine
• PubChem CID: 123595403
• Molecular Formula: C55H58N4
• Molecular Weight: 775.10 g/mol
• Exact Mass: 774.47
• IUPAC Name: 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine
• SMILES: [H]/N=C/C(CC=C(C)C1=CCCC=C1C)C1=CCCC(C2C=CC=C(c3cccc(C4=NC(C(C=CC5=CC5)=CC)N=C(C5=CC(c6ccccc6)C=CCC5)N4)c3)C2)=C1
• InChI: InChI=1S/C55H58N4/c1-4-41(32-30-40-28-29-40)53-57-54(49-19-10-9-18-43(35-49)42-16-6-5-7-17-42)59-55(58-53)50-25-14-23-47(36-50)45-21-12-20-44(33-45)46-22-13-24-48(34-46)51(37-56)31-27-39(3)52-26-11-8-15-38(52)2/h4-7,9,12,14-18,20-21,23-28,30,32,34-37,43-44,51,53,56H,8,10-11,13,19,22,29,31,33H2,1-3H3,(H,57,58,59)/b32-30?,39-27?,41-4?,56-37+
• InChIKey: KVGQSGZDHZZTAC-URULFXRZSA-N
• XLogP: 13.53
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.10
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine?

The IUPAC name of 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine (CID 123595403) is 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine.

What is the SMILES notation for 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine?

The canonical SMILES for 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine is [H]/N=C/C(CC=C(C)C1=CCCC=C1C)C1=CCCC(C2C=CC=C(c3cccc(C4=NC(C(C=CC5=CC5)=CC)N=C(C5=CC(c6ccccc6)C=CCC5)N4)c3)C2)=C1.

What is the InChIKey of 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine?

The InChIKey is KVGQSGZDHZZTAC-URULFXRZSA-N. The full InChI is InChI=1S/C55H58N4/c1-4-41(32-30-40-28-29-40)53-57-54(49-19-10-9-18-43(35-49)42-16-6-5-7-17-42)59-55(58-53)50-25-14-23-47(36-50)45-21-12-20-44(33-45)46-22-13-24-48(34-46)51(37-56)31-27-39(3)52-26-11-8-15-38(52)2/h4-7,9,12,14-18,20-21,23-28,30,32,34-37,43-44,51,53,56H,8,10-11,13,19,22,29,31,33H2,1-3H3,(H,57,58,59)/b32-30?,39-27?,41-4?,56-37+.

What are the key properties of 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine?

2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine has a molecular weight of 775.10 g/mol, XLogP of 13.53, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[3-[4-[1-(cyclopropen-1-yl)penta-1,3-dien-3-yl]-6-(3-phenylcyclohepta-1,4-dien-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-5-(6-methylcyclohexa-1,5-dien-1-yl)hex-4-en-1-imine is sourced from PubChem (CID 123595403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).