4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene

C36H24N4 — CID 140782487

About 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene

4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (PubChem CID 140782487) has the molecular formula C36H24N4 and a molecular weight of 512.62 g/mol. Its IUPAC name is 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
• PubChem CID: 140782487
• Molecular Formula: C36H24N4
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4nc(-c5ccccc5)c5c(nc6ccccn65)c4c3)ccc1-2
• InChI: InChI=1S/C36H24N4/c1-36(2)29-20-24(12-15-26(29)27-16-14-25(37-3)21-30(27)36)23-13-17-31-28(19-23)34-35(40-18-8-7-11-32(40)39-34)33(38-31)22-9-5-4-6-10-22/h4-21H,1-2H3
• InChIKey: BEXCNLDXRHLHHZ-UHFFFAOYSA-N
• XLogP: 9.23
• TPSA: 34.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?

The IUPAC name of 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene (CID 140782487) is 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene.

What is the SMILES notation for 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?

The canonical SMILES for 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4nc(-c5ccccc5)c5c(nc6ccccn65)c4c3)ccc1-2.

What is the InChIKey of 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?

The InChIKey is BEXCNLDXRHLHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N4/c1-36(2)29-20-24(12-15-26(29)27-16-14-25(37-3)21-30(27)36)23-13-17-31-28(19-23)34-35(40-18-8-7-11-32(40)39-34)33(38-31)22-9-5-4-6-10-22/h4-21H,1-2H3.

What are the key properties of 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene?

4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene has a molecular weight of 512.62 g/mol, XLogP of 9.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-isocyano-9,9-dimethylfluoren-2-yl)-9-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,12,14,16-octaene is sourced from PubChem (CID 140782487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).