4-(2-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'-ylpyrimidin-5-yl)benzonitrile

C42H25N3 — CID 130268496

About 4-(2-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'-ylpyrimidin-5-yl)benzonitrile

4-(2-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'-ylpyrimidin-5-yl)benzonitrile (PubChem CID 130268496) has the molecular formula C42H25N3 and a molecular weight of 571.68 g/mol. Its IUPAC name is 4-(2-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'-ylpyrimidin-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(2-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'-ylpyrimidin-5-yl)benzonitrile
• PubChem CID: 130268496
• Molecular Formula: C42H25N3
• Molecular Weight: 571.68 g/mol
• Exact Mass: 571.20
• IUPAC Name: 4-(2-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'-ylpyrimidin-5-yl)benzonitrile
• SMILES: N#Cc1ccc(-c2cnc(-c3ccc4c(c3)-c3ccccc3-c3ccccc3C43c4ccccc4-c4ccccc43)nc2)cc1
• InChI: InChI=1S/C42H25N3/c43-24-27-17-19-28(20-18-27)30-25-44-41(45-26-30)29-21-22-40-36(23-29)32-10-2-1-9-31(32)33-11-3-6-14-37(33)42(40)38-15-7-4-12-34(38)35-13-5-8-16-39(35)42/h1-23,25-26H
• InChIKey: PBZGYHAZWRWBFT-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.68
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(2-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'-ylpyrimidin-5-yl)benzonitrile?

The IUPAC name of 4-(2-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'-ylpyrimidin-5-yl)benzonitrile (CID 130268496) is 4-(2-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'-ylpyrimidin-5-yl)benzonitrile.

What is the SMILES notation for 4-(2-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'-ylpyrimidin-5-yl)benzonitrile?

The canonical SMILES for 4-(2-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'-ylpyrimidin-5-yl)benzonitrile is N#Cc1ccc(-c2cnc(-c3ccc4c(c3)-c3ccccc3-c3ccccc3C43c4ccccc4-c4ccccc43)nc2)cc1.

What is the InChIKey of 4-(2-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'-ylpyrimidin-5-yl)benzonitrile?

The InChIKey is PBZGYHAZWRWBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25N3/c43-24-27-17-19-28(20-18-27)30-25-44-41(45-26-30)29-21-22-40-36(23-29)32-10-2-1-9-31(32)33-11-3-6-14-37(33)42(40)38-15-7-4-12-34(38)35-13-5-8-16-39(35)42/h1-23,25-26H.

What are the key properties of 4-(2-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'-ylpyrimidin-5-yl)benzonitrile?

4-(2-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'-ylpyrimidin-5-yl)benzonitrile has a molecular weight of 571.68 g/mol, XLogP of 9.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-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'-ylpyrimidin-5-yl)benzonitrile is sourced from PubChem (CID 130268496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).