3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile

C59H35N5 — CID 166010382

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile (PubChem CID 166010382) has the molecular formula C59H35N5 and a molecular weight of 813.96 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile
• PubChem CID: 166010382
• Molecular Formula: C59H35N5
• Molecular Weight: 813.96 g/mol
• Exact Mass: 813.29
• IUPAC Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile
• SMILES: N#Cc1cc(-c2ccccc2)c(-n2c3ccccc3c3c4c(ccc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C59H35N5/c60-36-37-34-45(38-18-4-1-5-19-38)55(46(35-37)58-62-56(39-20-6-2-7-21-39)61-57(63-58)40-22-8-3-9-23-40)64-51-31-17-13-27-44(51)54-52(64)33-32-50-53(54)43-26-12-16-30-49(43)59(50)47-28-14-10-24-41(47)42-25-11-15-29-48(42)59/h1-35H
• InChIKey: BCIKRISPZMKCLI-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 67.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.96
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile?

The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile (CID 166010382) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile.

What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile?

The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile is N#Cc1cc(-c2ccccc2)c(-n2c3ccccc3c3c4c(ccc32)C2(c3ccccc3-c3ccccc32)c2ccccc2-4)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile?

The InChIKey is BCIKRISPZMKCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N5/c60-36-37-34-45(38-18-4-1-5-19-38)55(46(35-37)58-62-56(39-20-6-2-7-21-39)61-57(63-58)40-22-8-3-9-23-40)64-51-31-17-13-27-44(51)54-52(64)33-32-50-53(54)43-26-12-16-30-49(43)59(50)47-28-14-10-24-41(47)42-25-11-15-29-48(42)59/h1-35H.

What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile?

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile has a molecular weight of 813.96 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenyl-4-spiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-fluorene]-9-ylbenzonitrile is sourced from PubChem (CID 166010382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).