10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene

C30H15N5 — CID 140956308

About 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene

10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene (PubChem CID 140956308) has the molecular formula C30H15N5 and a molecular weight of 445.49 g/mol. Its IUPAC name is 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene.

Molecular Properties

• Compound Name: 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene
• PubChem CID: 140956308
• Molecular Formula: C30H15N5
• Molecular Weight: 445.49 g/mol
• Exact Mass: 445.13
• IUPAC Name: 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene
• SMILES: [C-]#[N+]c1nc2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c3c2nc1[N+]#[C-]
• InChI: InChI=1S/C30H15N5/c1-31-29-30(32-2)34-28-26-20(19-12-6-7-13-21(19)27(28)33-29)16-17-24-25(26)22-14-8-9-15-23(22)35(24)18-10-4-3-5-11-18/h3-17H
• InChIKey: RAAGSJWUGHDTPL-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 39.43 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.49
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene?

The IUPAC name of 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene (CID 140956308) is 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene.

What is the SMILES notation for 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene?

The canonical SMILES for 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene is [C-]#[N+]c1nc2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c3c2nc1[N+]#[C-].

What is the InChIKey of 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene?

The InChIKey is RAAGSJWUGHDTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15N5/c1-31-29-30(32-2)34-28-26-20(19-12-6-7-13-21(19)27(28)33-29)16-17-24-25(26)22-14-8-9-15-23(22)35(24)18-10-4-3-5-11-18/h3-17H.

What are the key properties of 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene?

10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene has a molecular weight of 445.49 g/mol, XLogP of 8.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,11-diisocyano-22-phenyl-9,12,22-triazahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene is sourced from PubChem (CID 140956308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).