4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile

C64H36N6 — CID 153462138

About 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile

4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile (PubChem CID 153462138) has the molecular formula C64H36N6 and a molecular weight of 889.03 g/mol. Its IUPAC name is 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile
• PubChem CID: 153462138
• Molecular Formula: C64H36N6
• Molecular Weight: 889.03 g/mol
• Exact Mass: 888.30
• IUPAC Name: 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc4c(cc32)c2c3ccccc3ccc2n4-c2ccccc2)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)c1c2ccccc2ccc1n3-c1ccccc1
• InChI: InChI=1S/C64H36N6/c1-66-52-37-57(69-53-26-14-12-24-46(53)48-33-60-50(35-58(48)69)63-44-22-10-8-16-39(44)28-30-55(63)67(60)42-18-4-2-5-19-42)41(38-65)32-62(52)70-54-27-15-13-25-47(54)49-34-61-51(36-59(49)70)64-45-23-11-9-17-40(45)29-31-56(64)68(61)43-20-6-3-7-21-43/h2-37H
• InChIKey: BKBYXENKCORPPG-UHFFFAOYSA-N
• XLogP: 16.80
• TPSA: 47.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.03
LogP ≤ 5	16.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile?

The IUPAC name of 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile (CID 153462138) is 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile.

What is the SMILES notation for 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile?

The canonical SMILES for 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc4c(cc32)c2c3ccccc3ccc2n4-c2ccccc2)c(C#N)cc1-n1c2ccccc2c2cc3c(cc21)c1c2ccccc2ccc1n3-c1ccccc1.

What is the InChIKey of 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile?

The InChIKey is BKBYXENKCORPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N6/c1-66-52-37-57(69-53-26-14-12-24-46(53)48-33-60-50(35-58(48)69)63-44-22-10-8-16-39(44)28-30-55(63)67(60)42-18-4-2-5-19-42)41(38-65)32-62(52)70-54-27-15-13-25-47(54)49-34-61-51(36-59(49)70)64-45-23-11-9-17-40(45)29-31-56(64)68(61)43-20-6-3-7-21-43/h2-37H.

What are the key properties of 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile?

4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile has a molecular weight of 889.03 g/mol, XLogP of 16.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-2,5-bis(12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-22-yl)benzonitrile is sourced from PubChem (CID 153462138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).