2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine

C68H68N2 — CID 155029604

About 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine

2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine (PubChem CID 155029604) has the molecular formula C68H68N2 and a molecular weight of 913.31 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine.

Molecular Properties

• Compound Name: 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine
• PubChem CID: 155029604
• Molecular Formula: C68H68N2
• Molecular Weight: 913.31 g/mol
• Exact Mass: 912.54
• IUPAC Name: 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine
• SMILES: C=C1C=C(C2C=CC=CC2)C(C2C=CCC2)=C2C3=C(C=CCC3)C(C3=CC(c4cccc(C5=CCC(C6C=CC=CC6)C(C)=C(C6=CC=C(C7C=CCCC7)CC6)N5)c4)CC=C3)=C(c3ccccc3)N12
• InChI: InChI=1S/C68H68N2/c1-46-43-62(51-25-11-5-12-26-51)64(52-27-15-16-28-52)68-61-36-18-17-35-60(61)65(67(70(46)68)54-29-13-6-14-30-54)58-34-20-32-56(45-58)55-31-19-33-57(44-55)63-42-41-59(50-23-9-4-10-24-50)47(2)66(69-63)53-39-37-49(38-40-53)48-21-7-3-8-22-48/h4-7,9-15,17,19-21,23,25,27,29-31,33-35,37,39,42-45,48,50-52,56,59,69H,1,3,8,16,18,22,24,26,28,32,36,38,40-41H2,2H3
• InChIKey: RRFSYRGUDXIWEJ-UHFFFAOYSA-N
• XLogP: 17.20
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.31
LogP ≤ 5	17.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine?

The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine (CID 155029604) is 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine.

What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine?

The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine is C=C1C=C(C2C=CC=CC2)C(C2C=CCC2)=C2C3=C(C=CCC3)C(C3=CC(c4cccc(C5=CCC(C6C=CC=CC6)C(C)=C(C6=CC=C(C7C=CCCC7)CC6)N5)c4)CC=C3)=C(c3ccccc3)N12.

What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine?

The InChIKey is RRFSYRGUDXIWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N2/c1-46-43-62(51-25-11-5-12-26-51)64(52-27-15-16-28-52)68-61-36-18-17-35-60(61)65(67(70(46)68)54-29-13-6-14-30-54)58-34-20-32-56(45-58)55-31-19-33-57(44-55)63-42-41-59(50-23-9-4-10-24-50)47(2)66(69-63)53-39-37-49(38-40-53)48-21-7-3-8-22-48/h4-7,9-15,17,19-21,23,25,27,29-31,33-35,37,39,42-45,48,50-52,56,59,69H,1,3,8,16,18,22,24,26,28,32,36,38,40-41H2,2H3.

What are the key properties of 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine?

2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine has a molecular weight of 913.31 g/mol, XLogP of 17.20, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexa-2,4-dien-1-yl-7-[3-[3-[5-cyclohexa-2,4-dien-1-yl-7-(4-cyclohex-2-en-1-ylcyclohexa-1,3-dien-1-yl)-6-methyl-4,5-dihydro-1H-azepin-2-yl]phenyl]cyclohexa-1,5-dien-1-yl]-1-cyclopent-2-en-1-yl-4-methylidene-6-phenyl-10,11-dihydrobenzo[a]quinolizine is sourced from PubChem (CID 155029604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).