13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

C27H12N4 — CID 140956197

About 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene

13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (PubChem CID 140956197) has the molecular formula C27H12N4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

Molecular Properties

• Compound Name: 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• PubChem CID: 140956197
• Molecular Formula: C27H12N4
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.11
• IUPAC Name: 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene
• SMILES: [C-]#[N+]c1cc2c(c([N+]#[C-])c1[N+]#[C-])c1cc3ccccc3cc1c1cc3ccccc3n12
• InChI: InChI=1S/C27H12N4/c1-28-21-15-24-25(27(30-3)26(21)29-2)20-13-17-9-5-4-8-16(17)12-19(20)23-14-18-10-6-7-11-22(18)31(23)24/h4-15H
• InChIKey: BMLNCPQVPAFVFA-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 17.49 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	8.20
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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The IUPAC name of 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene (CID 140956197) is 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene.

What is the SMILES notation for 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The canonical SMILES for 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is [C-]#[N+]c1cc2c(c([N+]#[C-])c1[N+]#[C-])c1cc3ccccc3cc1c1cc3ccccc3n12.

What is the InChIKey of 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

The InChIKey is BMLNCPQVPAFVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12N4/c1-28-21-15-24-25(27(30-3)26(21)29-2)20-13-17-9-5-4-8-16(17)12-19(20)23-14-18-10-6-7-11-22(18)31(23)24/h4-15H.

What are the key properties of 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene?

13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene has a molecular weight of 392.42 g/mol, XLogP of 8.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 13,14,15-triisocyano-10-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2,4,6,8,11(16),12,14,17,19,21,23-dodecaene is sourced from PubChem (CID 140956197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).