4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile

C232H124N20S4 — CID 161262791

About 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile

4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile (PubChem CID 161262791) has the molecular formula C232H124N20S4 and a molecular weight of 3319.95 g/mol. Its IUPAC name is 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile
• PubChem CID: 161262791
• Molecular Formula: C232H124N20S4
• Molecular Weight: 3319.95 g/mol
• Exact Mass: 3316.92
• IUPAC Name: 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc4c5c6ccccc6ccc5n(-c5ccccc5)c4cc32)c(C#N)cc1-n1c2ccccc2c2cc3c4c5ccccc5ccc4n(-c4ccccc4)c3cc21.[C-]#[N+]c1cc(-n2c3ccccc3c3cc4sc5ccc6ccccc6c5c4cc32)c(C#N)cc1-n1c2ccccc2c2cc3sc4ccc5ccccc5c4c3cc21.[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4c5c6ccccc6ccc5n(-c5ccccc5)c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3c4c5ccccc5ccc4n(-c4ccccc4)c3c21.[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4sc5ccc6ccccc6c5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccc5ccccc5c4c3c21
• InChI: InChI=1S/2C64H36N6.2C52H26N4S2/c1-66-52-37-57(69-53-26-14-12-24-46(53)48-30-32-50-59-44-22-10-8-16-39(44)28-34-55(59)67(63(50)61(48)69)42-18-4-2-5-19-42)41(38-65)36-58(52)70-54-27-15-13-25-47(54)49-31-33-51-60-45-23-11-9-17-40(45)29-35-56(60)68(64(51)62(49)70)43-20-6-3-7-21-43;1-66-52-35-57(69-53-26-14-12-24-46(53)48-33-50-60(36-58(48)69)67(42-18-4-2-5-19-42)55-30-28-39-16-8-10-22-44(39)63(50)55)41(38-65)32-62(52)70-54-27-15-13-25-47(54)49-34-51-61(37-59(49)70)68(43-20-6-3-7-21-43)56-31-29-40-17-9-11-23-45(40)64(51)56;1-54-38-27-41(55-39-16-8-6-14-34(39)36-20-24-45-49(51(36)55)47-32-12-4-2-10-29(32)18-22-43(47)57-45)31(28-53)26-42(38)56-40-17-9-7-15-35(40)37-21-25-46-50(52(37)56)48-33-13-5-3-11-30(33)19-23-44(48)58-46;1-54-40-27-43(55-41-16-8-6-14-34(41)36-25-49-38(23-44(36)55)51-32-12-4-2-10-29(32)18-20-47(51)57-49)31(28-53)22-46(40)56-42-17-9-7-15-35(42)37-26-50-39(24-45(37)56)52-33-13-5-3-11-30(33)19-21-48(52)58-50/h2*2-37H;2*2-27H
• InChIKey: VCTXSBRQSKHOKI-UHFFFAOYSA-N
• XLogP: 64.30
• TPSA: 171.76 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 256
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3319.95
LogP ≤ 5	64.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile?

The IUPAC name of 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile (CID 161262791) is 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile.

What is the SMILES notation for 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile?

The canonical SMILES for 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc4c5c6ccccc6ccc5n(-c5ccccc5)c4cc32)c(C#N)cc1-n1c2ccccc2c2cc3c4c5ccccc5ccc4n(-c4ccccc4)c3cc21.[C-]#[N+]c1cc(-n2c3ccccc3c3cc4sc5ccc6ccccc6c5c4cc32)c(C#N)cc1-n1c2ccccc2c2cc3sc4ccc5ccccc5c4c3cc21.[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4c5c6ccccc6ccc5n(-c5ccccc5)c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3c4c5ccccc5ccc4n(-c4ccccc4)c3c21.[C-]#[N+]c1cc(-n2c3ccccc3c3ccc4sc5ccc6ccccc6c5c4c32)c(C#N)cc1-n1c2ccccc2c2ccc3sc4ccc5ccccc5c4c3c21.

What is the InChIKey of 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile?

The InChIKey is VCTXSBRQSKHOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C64H36N6.2C52H26N4S2/c1-66-52-37-57(69-53-26-14-12-24-46(53)48-30-32-50-59-44-22-10-8-16-39(44)28-34-55(59)67(63(50)61(48)69)42-18-4-2-5-19-42)41(38-65)36-58(52)70-54-27-15-13-25-47(54)49-31-33-51-60-45-23-11-9-17-40(45)29-35-56(60)68(64(51)62(49)70)43-20-6-3-7-21-43;1-66-52-35-57(69-53-26-14-12-24-46(53)48-33-50-60(36-58(48)69)67(42-18-4-2-5-19-42)55-30-28-39-16-8-10-22-44(39)63(50)55)41(38-65)32-62(52)70-54-27-15-13-25-47(54)49-34-51-61(37-59(49)70)68(43-20-6-3-7-21-43)56-31-29-40-17-9-11-23-45(40)64(51)56;1-54-38-27-41(55-39-16-8-6-14-34(39)36-20-24-45-49(51(36)55)47-32-12-4-2-10-29(32)18-22-43(47)57-45)31(28-53)26-42(38)56-40-17-9-7-15-35(40)37-21-25-46-50(52(37)56)48-33-13-5-3-11-30(33)19-23-44(48)58-46;1-54-40-27-43(55-41-16-8-6-14-34(41)36-25-49-38(23-44(36)55)51-32-12-4-2-10-29(32)18-20-47(51)57-49)31(28-53)22-46(40)56-42-17-9-7-15-35(42)37-26-50-39(24-45(37)56)52-33-13-5-3-11-30(33)19-21-48(52)58-50/h2*2-37H;2*2-27H.

What are the key properties of 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile?

4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile has a molecular weight of 3319.95 g/mol, XLogP of 64.30, 12 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-isocyano-2,5-bis(12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaen-15-yl)benzonitrile;4-isocyano-2,5-bis(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaen-22-yl)benzonitrile;4-isocyano-2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzonitrile is sourced from PubChem (CID 161262791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).