5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene

C57H56N4O — CID 163741453

About 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene

5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene (PubChem CID 163741453) has the molecular formula C57H56N4O and a molecular weight of 813.10 g/mol. Its IUPAC name is 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene.

Molecular Properties

• Compound Name: 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene
• PubChem CID: 163741453
• Molecular Formula: C57H56N4O
• Molecular Weight: 813.10 g/mol
• Exact Mass: 812.45
• IUPAC Name: 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene
• SMILES: C1=CCCC(C2C=C(C3C=CC(C4=CC5C6=C(C=CC7C6c6ccccc6N7c6ccccc6)OC5C=C4)=C(C4N=C(c5ccccc5)NC(C5C=CCCC5)N4)C3)CCC2)=C1
• InChI: InChI=1S/C57H56N4O/c1-5-16-37(17-6-1)40-22-15-23-41(34-40)42-28-30-45(47(35-42)57-59-55(38-18-7-2-8-19-38)58-56(60-57)39-20-9-3-10-21-39)43-29-32-51-48(36-43)54-52(62-51)33-31-50-53(54)46-26-13-14-27-49(46)61(50)44-24-11-4-12-25-44/h1-2,4-5,7-9,11-14,16,18-20,24-34,36,39-40,42,48,50-51,53,56-57,60H,3,6,10,15,17,21-23,35H2,(H,58,59)
• InChIKey: KGFRAVSTCOVLNM-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.10
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene?

The IUPAC name of 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene (CID 163741453) is 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene.

What is the SMILES notation for 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene?

The canonical SMILES for 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene is C1=CCCC(C2C=C(C3C=CC(C4=CC5C6=C(C=CC7C6c6ccccc6N7c6ccccc6)OC5C=C4)=C(C4N=C(c5ccccc5)NC(C5C=CCCC5)N4)C3)CCC2)=C1.

What is the InChIKey of 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene?

The InChIKey is KGFRAVSTCOVLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56N4O/c1-5-16-37(17-6-1)40-22-15-23-41(34-40)42-28-30-45(47(35-42)57-59-55(38-18-7-2-8-19-38)58-56(60-57)39-20-9-3-10-21-39)43-29-32-51-48(36-43)54-52(62-51)33-31-50-53(54)46-26-13-14-27-49(46)61(50)44-24-11-4-12-25-44/h1-2,4-5,7-9,11-14,16,18-20,24-34,36,39-40,42,48,50-51,53,56-57,60H,3,6,10,15,17,21-23,35H2,(H,58,59).

What are the key properties of 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene?

5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene has a molecular weight of 813.10 g/mol, XLogP of 12.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(3-cyclohexa-1,3-dien-1-ylcyclohexen-1-yl)-2-(2-cyclohex-2-en-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,5-dien-1-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),4,6,11,15,17,19-heptaene is sourced from PubChem (CID 163741453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).