4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile

C47H28N4 — CID 130267974

About 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile

4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile (PubChem CID 130267974) has the molecular formula C47H28N4 and a molecular weight of 648.77 g/mol. Its IUPAC name is 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile
• PubChem CID: 130267974
• Molecular Formula: C47H28N4
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.23
• IUPAC Name: 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)nc(-c3cccnc3)n2)cc1
• InChI: InChI=1S/C47H28N4/c48-28-30-19-21-31(22-20-30)44-27-45(51-46(50-44)33-10-9-25-49-29-33)32-23-24-39-35-12-2-1-11-34(35)36-13-3-6-16-40(36)47(43(39)26-32)41-17-7-4-14-37(41)38-15-5-8-18-42(38)47/h1-27,29H
• InChIKey: NGTWABZKTPBSAI-UHFFFAOYSA-N
• XLogP: 10.75
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile?

The IUPAC name of 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile (CID 130267974) is 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile.

What is the SMILES notation for 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile?

The canonical SMILES for 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile is N#Cc1ccc(-c2cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)nc(-c3cccnc3)n2)cc1.

What is the InChIKey of 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile?

The InChIKey is NGTWABZKTPBSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N4/c48-28-30-19-21-31(22-20-30)44-27-45(51-46(50-44)33-10-9-25-49-29-33)32-23-24-39-35-12-2-1-11-34(35)36-13-3-6-16-40(36)47(43(39)26-32)41-17-7-4-14-37(41)38-15-5-8-18-42(38)47/h1-27,29H.

What are the key properties of 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile?

4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile has a molecular weight of 648.77 g/mol, XLogP of 10.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-pyridin-3-yl-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'-ylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 130267974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).