18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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]

C58H36N4 — CID 163798718

About 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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]

18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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] (PubChem CID 163798718) has the molecular formula C58H36N4 and a molecular weight of 788.95 g/mol. Its IUPAC name is 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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].

Molecular Properties

• Compound Name: 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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]
• PubChem CID: 163798718
• Molecular Formula: C58H36N4
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.29
• IUPAC Name: 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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]
• SMILES: c1ccc(-c2nnc(-c3cccc(-c4ccc(-c5cccc6c5-n5c7ccccc7c7cccc(c75)C65c6ccccc6-c6ccccc65)cc4)c3)c(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C58H36N4/c1-3-16-39(17-4-1)53-54(60-61-57(59-53)40-18-5-2-6-19-40)42-21-13-20-41(36-42)37-32-34-38(35-33-37)43-25-14-29-50-55(43)62-52-31-12-9-24-46(52)47-26-15-30-51(56(47)62)58(50)48-27-10-7-22-44(48)45-23-8-11-28-49(45)58/h1-36H
• InChIKey: NDBYKLOWNAAHRP-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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]?

The IUPAC name of 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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] (CID 163798718) is 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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].

What is the SMILES notation for 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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]?

The canonical SMILES for 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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] is c1ccc(-c2nnc(-c3cccc(-c4ccc(-c5cccc6c5-n5c7ccccc7c7cccc(c75)C65c6ccccc6-c6ccccc65)cc4)c3)c(-c3ccccc3)n2)cc1.

What is the InChIKey of 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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]?

The InChIKey is NDBYKLOWNAAHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4/c1-3-16-39(17-4-1)53-54(60-61-57(59-53)40-18-5-2-6-19-40)42-21-13-20-41(36-42)37-32-34-38(35-33-37)43-25-14-29-50-55(43)62-52-31-12-9-24-46(52)47-26-15-30-51(56(47)62)58(50)48-27-10-7-22-44(48)45-23-8-11-28-49(45)58/h1-36H.

What are the key properties of 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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]?

18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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] has a molecular weight of 788.95 g/mol, XLogP of 13.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-[3-(3,5-diphenyl-1,2,4-triazin-6-yl)phenyl]phenyl]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] is sourced from PubChem (CID 163798718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).