4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile

C52H31N5 — CID 130268503

About 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile

4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile (PubChem CID 130268503) has the molecular formula C52H31N5 and a molecular weight of 725.86 g/mol. Its IUPAC name is 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile
• PubChem CID: 130268503
• Molecular Formula: C52H31N5
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.26
• IUPAC Name: 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C52H31N5/c53-32-33-17-19-36(20-18-33)49-55-50(37-23-21-34(22-24-37)35-27-29-54-30-28-35)57-51(56-49)38-25-26-44-40-10-2-1-9-39(40)41-11-3-6-14-45(41)52(48(44)31-38)46-15-7-4-12-42(46)43-13-5-8-16-47(43)52/h1-31H
• InChIKey: NZUFHHDHTHJHEL-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile (CID 130268503) is 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(-c4ccncc4)cc3)nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)n2)cc1.

What is the InChIKey of 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile?

The InChIKey is NZUFHHDHTHJHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N5/c53-32-33-17-19-36(20-18-33)49-55-50(37-23-21-34(22-24-37)35-27-29-54-30-28-35)57-51(56-49)38-25-26-44-40-10-2-1-9-39(40)41-11-3-6-14-45(41)52(48(44)31-38)46-15-7-4-12-42(46)43-13-5-8-16-47(43)52/h1-31H.

What are the key properties of 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile?

4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile has a molecular weight of 725.86 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-pyridin-4-ylphenyl)-6-spiro[fluorene-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-triazin-2-yl]benzonitrile is sourced from PubChem (CID 130268503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).