14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C46H34N4 — CID 155367160

About 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 155367160) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 155367160
• Molecular Formula: C46H34N4
• Molecular Weight: 642.81 g/mol
• Exact Mass: 642.28
• IUPAC Name: 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: C1=C(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3c3ccccc3n2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)CCCC1
• InChI: InChI=1S/C46H34N4/c1-5-17-31(18-6-1)43-47-44(32-19-7-2-8-20-32)49-45(48-43)50-39-28-16-14-26-36(39)42-40(50)30-29-38-41(42)35-25-13-15-27-37(35)46(38,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-3,5-10,13-23,25-30H,4,11-12,24H2
• InChIKey: VWPBCUMTHUFKKQ-UHFFFAOYSA-N
• XLogP: 11.12
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.81
LogP ≤ 5	11.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 155367160) is 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is C1=C(C2(c3ccccc3)c3ccccc3-c3c2ccc2c3c3ccccc3n2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)CCCC1.

What is the InChIKey of 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is VWPBCUMTHUFKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c1-5-17-31(18-6-1)43-47-44(32-19-7-2-8-20-32)49-45(48-43)50-39-28-16-14-26-36(39)42-40(50)30-29-38-41(42)35-25-13-15-27-37(35)46(38,33-21-9-3-10-22-33)34-23-11-4-12-24-34/h1-3,5-10,13-23,25-30H,4,11-12,24H2.

What are the key properties of 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 642.81 g/mol, XLogP of 11.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(cyclohexen-1-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 155367160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).