12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

C50H31N5O — CID 170063463

About 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene

12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 170063463) has the molecular formula C50H31N5O and a molecular weight of 717.83 g/mol. Its IUPAC name is 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
• PubChem CID: 170063463
• Molecular Formula: C50H31N5O
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.25
• IUPAC Name: 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6c(c7ccccc7n6-c6ccccc6)c6c5oc5ccccc56)cc4)cc3)n2)cc1
• InChI: InChI=1S/C50H31N5O/c1-4-14-35(15-5-1)47-52-48(36-16-6-2-7-17-36)54-49(53-47)37-30-26-33(27-31-37)32-24-28-34(29-25-32)45-46-43(40-21-11-13-23-42(40)56-46)44-39-20-10-12-22-41(39)55(50(44)51-45)38-18-8-3-9-19-38/h1-31H
• InChIKey: XKAOFXJCUNAIRD-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?

The IUPAC name of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene (CID 170063463) is 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene.

What is the SMILES notation for 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?

The canonical SMILES for 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6c(c7ccccc7n6-c6ccccc6)c6c5oc5ccccc56)cc4)cc3)n2)cc1.

What is the InChIKey of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?

The InChIKey is XKAOFXJCUNAIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5O/c1-4-14-35(15-5-1)47-52-48(36-16-6-2-7-17-36)54-49(53-47)37-30-26-33(27-31-37)32-24-28-34(29-25-32)45-46-43(40-21-11-13-23-42(40)56-46)44-39-20-10-12-22-41(39)55(50(44)51-45)38-18-8-3-9-19-38/h1-31H.

What are the key properties of 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene?

12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 717.83 g/mol, XLogP of 12.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9-phenyl-14-oxa-9,11-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 170063463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).