3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

C110H66N8 — CID 163684294

About 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]

3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (PubChem CID 163684294) has the molecular formula C110H66N8 and a molecular weight of 1499.79 g/mol. Its IUPAC name is 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

Molecular Properties

• Compound Name: 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• PubChem CID: 163684294
• Molecular Formula: C110H66N8
• Molecular Weight: 1499.79 g/mol
• Exact Mass: 1498.54
• IUPAC Name: 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
• SMILES: c1ccc(-c2nnc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-n5c6ccc(-c7ccc(-c8nnc(-c9ccc(-c%10ccccc%10-c%10ccc%11c(c%10)C%10(c%12ccccc%12-%11)c%11ccccc%11-n%11c%12ccccc%12c%12cccc%10c%12%11)cc9)nc8-c8ccccc8)cc7)cc6c6cccc4c65)cc3)c(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C110H66N8/c1-4-24-70(25-5-1)101-103(113-115-107(111-101)74-28-8-3-9-29-74)72-52-46-67(47-53-72)76-59-62-91-87(64-76)82-33-13-16-38-90(82)109(91)92-39-17-20-44-99(92)118-98-63-60-77(65-88(98)86-36-23-41-94(109)106(86)118)68-48-54-73(55-49-68)104-102(71-26-6-2-7-27-71)112-108(116-114-104)75-56-50-69(51-57-75)79-30-10-11-31-80(79)78-58-61-83-81-32-12-15-37-89(81)110(96(83)66-78)93-40-18-21-45-100(93)117-97-43-19-14-34-84(97)85-35-22-42-95(110)105(85)117/h1-66H
• InChIKey: JNNCDUWZCBZFQK-UHFFFAOYSA-N
• XLogP: 26.27
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.79
LogP ≤ 5	26.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The IUPAC name of 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] (CID 163684294) is 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene].

What is the SMILES notation for 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The canonical SMILES for 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is c1ccc(-c2nnc(-c3ccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5-n5c6ccc(-c7ccc(-c8nnc(-c9ccc(-c%10ccccc%10-c%10ccc%11c(c%10)C%10(c%12ccccc%12-%11)c%11ccccc%11-n%11c%12ccccc%12c%12cccc%10c%12%11)cc9)nc8-c8ccccc8)cc7)cc6c6cccc4c65)cc3)c(-c3ccccc3)n2)cc1.

What is the InChIKey of 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

The InChIKey is JNNCDUWZCBZFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H66N8/c1-4-24-70(25-5-1)101-103(113-115-107(111-101)74-28-8-3-9-29-74)72-52-46-67(47-53-72)76-59-62-91-87(64-76)82-33-13-16-38-90(82)109(91)92-39-17-20-44-99(92)118-98-63-60-77(65-88(98)86-36-23-41-94(109)106(86)118)68-48-54-73(55-49-68)104-102(71-26-6-2-7-27-71)112-108(116-114-104)75-56-50-69(51-57-75)79-30-10-11-31-80(79)78-58-61-83-81-32-12-15-37-89(81)110(96(83)66-78)93-40-18-21-45-100(93)117-97-43-19-14-34-84(97)85-35-22-42-95(110)105(85)117/h1-66H.

What are the key properties of 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]?

3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] has a molecular weight of 1499.79 g/mol, XLogP of 26.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-[4-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]-5-[4-[5-phenyl-3-[4-(2-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)phenyl]-1,2,4-triazin-6-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene-13,9'-fluorene] is sourced from PubChem (CID 163684294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).