7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile

C32H14N4O — CID 155653938

About 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile

7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile (PubChem CID 155653938) has the molecular formula C32H14N4O and a molecular weight of 470.49 g/mol. Its IUPAC name is 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile.

Molecular Properties

• Compound Name: 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile
• PubChem CID: 155653938
• Molecular Formula: C32H14N4O
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.12
• IUPAC Name: 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile
• SMILES: [C-]#[N+]c1cc2ncc(-c3c4c(cc5oc6ccccc6c35)-c3cccc5cccc-4c35)nc2cc1C#N
• InChI: InChI=1S/C32H14N4O/c1-34-23-14-24-25(12-18(23)15-33)36-26(16-35-24)32-30-21-10-5-7-17-6-4-9-19(29(17)21)22(30)13-28-31(32)20-8-2-3-11-27(20)37-28/h2-14,16H
• InChIKey: JHCHFCQZPAFRDK-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 67.07 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile?

The IUPAC name of 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile (CID 155653938) is 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile.

What is the SMILES notation for 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile?

The canonical SMILES for 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile is [C-]#[N+]c1cc2ncc(-c3c4c(cc5oc6ccccc6c35)-c3cccc5cccc-4c35)nc2cc1C#N.

What is the InChIKey of 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile?

The InChIKey is JHCHFCQZPAFRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14N4O/c1-34-23-14-24-25(12-18(23)15-33)36-26(16-35-24)32-30-21-10-5-7-17-6-4-9-19(29(17)21)22(30)13-28-31(32)20-8-2-3-11-27(20)37-28/h2-14,16H.

What are the key properties of 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile?

7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile has a molecular weight of 470.49 g/mol, XLogP of 8.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-isocyano-3-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)quinoxaline-6-carbonitrile is sourced from PubChem (CID 155653938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).