18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

C43H28N2 — CID 140792646

About 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (PubChem CID 140792646) has the molecular formula C43H28N2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

Molecular Properties

• Compound Name: 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• PubChem CID: 140792646
• Molecular Formula: C43H28N2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.23
• IUPAC Name: 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)c(-c3ccccc3)nc3c5ccccc5c5ccccc5c43)ccc1-2
• InChI: InChI=1S/C43H28N2/c1-43(2)38-24-28(17-20-32(38)33-22-19-29(44-3)25-39(33)43)27-18-21-35-37(23-27)41(26-11-5-4-6-12-26)45-42-36-16-10-8-14-31(36)30-13-7-9-15-34(30)40(35)42/h4-25H,1-2H3
• InChIKey: JLJSPSOHUSPDRK-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 17.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The IUPAC name of 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (CID 140792646) is 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

What is the SMILES notation for 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The canonical SMILES for 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3ccc4c(c3)c(-c3ccccc3)nc3c5ccccc5c5ccccc5c43)ccc1-2.

What is the InChIKey of 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The InChIKey is JLJSPSOHUSPDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2/c1-43(2)38-24-28(17-20-32(38)33-22-19-29(44-3)25-39(33)43)27-18-21-35-37(23-27)41(26-11-5-4-6-12-26)45-42-36-16-10-8-14-31(36)30-13-7-9-15-34(30)40(35)42/h4-25H,1-2H3.

What are the key properties of 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene has a molecular weight of 572.71 g/mol, XLogP of 11.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(7-isocyano-9,9-dimethylfluoren-2-yl)-21-phenyl-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is sourced from PubChem (CID 140792646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).