2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine

C62H37N3 — CID 134574301

About 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine

2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine (PubChem CID 134574301) has the molecular formula C62H37N3 and a molecular weight of 824.00 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
• PubChem CID: 134574301
• Molecular Formula: C62H37N3
• Molecular Weight: 824.00 g/mol
• Exact Mass: 823.30
• IUPAC Name: 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc6-5)c5ccccc5-c5c4cc4ccc6cccc7ccc5c4c67)n3)cc2)cc1
• InChI: InChI=1S/C62H37N3/c1-3-14-38(15-4-1)39-26-29-43(30-27-39)60-63-59(42-16-5-2-6-17-42)64-61(65-60)45-33-34-49-47-21-8-7-20-46(47)48-22-9-11-24-52(48)62(54(49)37-45)53-25-12-10-23-50(53)58-51-35-32-41-19-13-18-40-28-31-44(36-55(58)62)57(51)56(40)41/h1-37H
• InChIKey: KNEDEMOOCPWSST-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.00
LogP ≤ 5	15.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine (CID 134574301) is 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine.

What is the SMILES notation for 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine?

The canonical SMILES for 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc6-5)c5ccccc5-c5c4cc4ccc6cccc7ccc5c4c67)n3)cc2)cc1.

What is the InChIKey of 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine?

The InChIKey is KNEDEMOOCPWSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N3/c1-3-14-38(15-4-1)39-26-29-43(30-27-39)60-63-59(42-16-5-2-6-17-42)64-61(65-60)45-33-34-49-47-21-8-7-20-46(47)48-22-9-11-24-52(48)62(54(49)37-45)53-25-12-10-23-50(53)58-51-35-32-41-19-13-18-40-28-31-44(36-55(58)62)57(51)56(40)41/h1-37H.

What are the key properties of 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine?

2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine has a molecular weight of 824.00 g/mol, XLogP of 15.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(4-phenylphenyl)-6-spiro[hexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3,5,7,11,13,15(23),16,18,20-undecaene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine is sourced from PubChem (CID 134574301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).