2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene]

C58H36N4O — CID 135139966

About 2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene]

2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene] (PubChem CID 135139966) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene].

Molecular Properties

• Compound Name: 2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene]
• PubChem CID: 135139966
• Molecular Formula: C58H36N4O
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.29
• IUPAC Name: 2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene]
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6-n6c7ccccc7c7cccc5c76)c4)n3)cc2)cc1
• InChI: InChI=1S/C58H36N4O/c1-3-15-37(16-4-1)38-29-31-40(32-30-38)56-59-55(39-17-5-2-6-18-39)60-57(61-56)43-20-13-19-41(35-43)42-33-34-53-49(36-42)58(47-24-9-12-28-52(47)63-53)46-23-8-11-27-51(46)62-50-26-10-7-21-44(50)45-22-14-25-48(58)54(45)62/h1-36H
• InChIKey: PVNCLJKFAJIVGC-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 52.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene] (CID 135139966) is 2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene].

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

The canonical SMILES for 2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene] is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc6c(c5)C5(c7ccccc7O6)c6ccccc6-n6c7ccccc7c7cccc5c76)c4)n3)cc2)cc1.

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

The InChIKey is PVNCLJKFAJIVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c1-3-15-37(16-4-1)38-29-31-40(32-30-38)56-59-55(39-17-5-2-6-18-39)60-57(61-56)43-20-13-19-41(35-43)42-33-34-53-49(36-42)58(47-24-9-12-28-52(47)63-53)46-23-8-11-27-51(46)62-50-26-10-7-21-44(50)45-22-14-25-48(58)54(45)62/h1-36H.

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

2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene] has a molecular weight of 804.95 g/mol, XLogP of 14.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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'-xanthene] is sourced from PubChem (CID 135139966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).