13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C52H34N4 — CID 145273125

About 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 145273125) has the molecular formula C52H34N4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 145273125
• Molecular Formula: C52H34N4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.28
• IUPAC Name: 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(C5(c6ccccc6)c6ccccc6-n6c7ccccc7c7cccc5c76)c4)c3)n2)cc1
• InChI: InChI=1S/C52H34N4/c1-4-17-35(18-5-1)49-53-50(36-19-6-2-7-20-36)55-51(54-49)39-23-14-21-37(33-39)38-22-15-26-41(34-38)52(40-24-8-3-9-25-40)44-29-11-13-32-47(44)56-46-31-12-10-27-42(46)43-28-16-30-45(52)48(43)56/h1-34H
• InChIKey: ABLHIJWIYXJNJG-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 145273125) is 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4cccc(C5(c6ccccc6)c6ccccc6-n6c7ccccc7c7cccc5c76)c4)c3)n2)cc1.

What is the InChIKey of 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is ABLHIJWIYXJNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4/c1-4-17-35(18-5-1)49-53-50(36-19-6-2-7-20-36)55-51(54-49)39-23-14-21-37(33-39)38-22-15-26-41(34-38)52(40-24-8-3-9-25-40)44-29-11-13-32-47(44)56-46-31-12-10-27-42(46)43-28-16-30-45(52)48(43)56/h1-34H.

What are the key properties of 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 714.87 g/mol, XLogP of 12.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 145273125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).