4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile

C48H27N5 — CID 130269041

About 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile

4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 130269041) has the molecular formula C48H27N5 and a molecular weight of 673.78 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 130269041
• Molecular Formula: C48H27N5
• Molecular Weight: 673.78 g/mol
• Exact Mass: 673.23
• IUPAC Name: 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc4c(c3)-c3ccccc3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C48H27N5/c49-28-30-17-21-32(22-18-30)45-51-46(33-23-19-31(29-50)20-24-33)53-47(52-45)34-25-26-44-40(27-34)36-10-2-1-9-35(36)37-11-3-6-14-41(37)48(44)42-15-7-4-12-38(42)39-13-5-8-16-43(39)48/h1-27H
• InChIKey: SFGREWMRLHJIMI-UHFFFAOYSA-N
• XLogP: 10.63
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.78
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile (CID 130269041) is 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3ccc4c(c3)-c3ccccc3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.

What is the InChIKey of 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is SFGREWMRLHJIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5/c49-28-30-17-21-32(22-18-30)45-51-46(33-23-19-31(29-50)20-24-33)53-47(52-45)34-25-26-44-40(27-34)36-10-2-1-9-35(36)37-11-3-6-14-41(37)48(44)42-15-7-4-12-38(42)39-13-5-8-16-43(39)48/h1-27H.

What are the key properties of 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile?

4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 673.78 g/mol, XLogP of 10.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-cyanophenyl)-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]-10'-yl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 130269041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).