14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

C33H18N2 — CID 140863279

About 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene

14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (PubChem CID 140863279) has the molecular formula C33H18N2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
• PubChem CID: 140863279
• Molecular Formula: C33H18N2
• Molecular Weight: 442.52 g/mol
• Exact Mass: 442.15
• IUPAC Name: 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
• SMILES: [C-]#[N+]c1ccccc1-c1cc2c3cc4ccccc4cc3n3c4cc5ccccc5cc4c(c1)c23
• InChI: InChI=1S/C33H18N2/c1-34-30-13-7-6-12-25(30)24-16-28-26-14-20-8-2-4-10-22(20)18-31(26)35-32-19-23-11-5-3-9-21(23)15-27(32)29(17-24)33(28)35/h2-19H
• InChIKey: LUTOFYHWVRHEBW-UHFFFAOYSA-N
• XLogP: 9.36
• TPSA: 8.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.52
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?

The IUPAC name of 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene (CID 140863279) is 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene.

What is the SMILES notation for 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?

The canonical SMILES for 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is [C-]#[N+]c1ccccc1-c1cc2c3cc4ccccc4cc3n3c4cc5ccccc5cc4c(c1)c23.

What is the InChIKey of 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?

The InChIKey is LUTOFYHWVRHEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N2/c1-34-30-13-7-6-12-25(30)24-16-28-26-14-20-8-2-4-10-22(20)18-31(26)35-32-19-23-11-5-3-9-21(23)15-27(32)29(17-24)33(28)35/h2-19H.

What are the key properties of 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene?

14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene has a molecular weight of 442.52 g/mol, XLogP of 9.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2-isocyanophenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene is sourced from PubChem (CID 140863279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).