5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C83H55N5 — CID 88957667

About 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 88957667) has the molecular formula C83H55N5 and a molecular weight of 1122.39 g/mol. Its IUPAC name is 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 88957667
• Molecular Formula: C83H55N5
• Molecular Weight: 1122.39 g/mol
• Exact Mass: 1121.45
• IUPAC Name: 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
• SMILES: C1=CCCC(C2(c3ccccc3)c3cc(-c4ccccc4)ccc3-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)c6cccc8c6n7-c6ccc(-c7ccccc7)cc6C8(c6ccccc6)c6ccccc6)n5)cc4c4cccc2c43)=C1
• InChI: InChI=1S/C83H55N5/c1-8-24-54(25-9-1)57-42-48-75-71(52-57)82(61-30-14-4-15-31-61,62-32-16-5-17-33-62)69-40-22-38-65-67-50-59(44-46-73(67)87(75)77(65)69)80-84-79(56-28-12-3-13-29-56)85-81(86-80)60-45-47-74-68(51-60)66-39-23-41-70-78(66)88(74)76-49-43-58(55-26-10-2-11-27-55)53-72(76)83(70,63-34-18-6-19-35-63)64-36-20-7-21-37-64/h1-20,22-36,38-53H,21,37H2
• InChIKey: FYIZBSDTTSSCNW-UHFFFAOYSA-N
• XLogP: 20.02
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.39
LogP ≤ 5	20.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 88957667) is 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is C1=CCCC(C2(c3ccccc3)c3cc(-c4ccccc4)ccc3-n3c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc7c(c6)c6cccc8c6n7-c6ccc(-c7ccccc7)cc6C8(c6ccccc6)c6ccccc6)n5)cc4c4cccc2c43)=C1.

What is the InChIKey of 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is FYIZBSDTTSSCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H55N5/c1-8-24-54(25-9-1)57-42-48-75-71(52-57)82(61-30-14-4-15-31-61,62-32-16-5-17-33-62)69-40-22-38-65-67-50-59(44-46-73(67)87(75)77(65)69)80-84-79(56-28-12-3-13-29-56)85-81(86-80)60-45-47-74-68(51-60)66-39-23-41-70-78(66)88(74)76-49-43-58(55-26-10-2-11-27-55)53-72(76)83(70,63-34-18-6-19-35-63)64-36-20-7-21-37-64/h1-20,22-36,38-53H,21,37H2.

What are the key properties of 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?

5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 1122.39 g/mol, XLogP of 20.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 88957667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).