2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

C64H45N3 — CID 134305277

About 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 134305277) has the molecular formula C64H45N3 and a molecular weight of 856.09 g/mol. Its IUPAC name is 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 134305277
• Molecular Formula: C64H45N3
• Molecular Weight: 856.09 g/mol
• Exact Mass: 855.36
• IUPAC Name: 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1c2ccccc2C2(c3ccccc3CC1c1ccccc1)c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1-c1c2c2ccccc2c2ccccc12
• InChI: InChI=1S/C64H45N3/c1-41-49-29-16-18-35-57(49)64(56-34-17-11-26-47(56)39-55(41)42-20-5-2-6-21-42)58-40-46(36-37-54(58)59-52-32-14-12-30-50(52)51-31-13-15-33-53(51)60(59)64)45-27-19-28-48(38-45)63-66-61(43-22-7-3-8-23-43)65-62(67-63)44-24-9-4-10-25-44/h2-38,40-41,55H,39H2,1H3
• InChIKey: ISRNCLYJTYWSJN-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.09
LogP ≤ 5	15.65
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-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 134305277) is 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1c2ccccc2C2(c3ccccc3CC1c1ccccc1)c1cc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)ccc1-c1c2c2ccccc2c2ccccc12.

What is the InChIKey of 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is ISRNCLYJTYWSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45N3/c1-41-49-29-16-18-35-57(49)64(56-34-17-11-26-47(56)39-55(41)42-20-5-2-6-21-42)58-40-46(36-37-54(58)59-52-32-14-12-30-50(52)51-31-13-15-33-53(51)60(59)64)45-27-19-28-48(38-45)63-66-61(43-22-7-3-8-23-43)65-62(67-63)44-24-9-4-10-25-44/h2-38,40-41,55H,39H2,1H3.

What are the key properties of 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 856.09 g/mol, XLogP of 15.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(9'-methyl-10'-phenylspiro[pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene-21,2'-tricyclo[10.4.0.03,8]hexadeca-1(16),3,5,7,12,14-hexaene]-18-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 134305277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).