5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

C60H30N6OS — CID 176850480

About 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (PubChem CID 176850480) has the molecular formula C60H30N6OS and a molecular weight of 883.01 g/mol. Its IUPAC name is 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
• PubChem CID: 176850480
• Molecular Formula: C60H30N6OS
• Molecular Weight: 883.01 g/mol
• Exact Mass: 882.22
• IUPAC Name: 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cc4oc5ccccc5c4cc3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2cccc3c4cncnc4c4cccc1c4c32
• InChI: InChI=1S/C60H30N6OS/c1-62-56-51(33-14-4-2-5-15-33)43(30-61)57(52(34-16-6-3-7-17-34)59(56)65-45-22-12-20-37-44-31-63-32-64-55(44)40-21-13-23-46(65)54(40)53(37)45)66-47-29-49-42(35-18-8-10-24-48(35)67-49)28-41(47)38-26-27-39-36-19-9-11-25-50(36)68-60(39)58(38)66/h2-29,31-32H
• InChIKey: SJMVEDMRFKEEGU-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 76.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.01
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The IUPAC name of 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (CID 176850480) is 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.

What is the SMILES notation for 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The canonical SMILES for 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cc4oc5ccccc5c4cc3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2cccc3c4cncnc4c4cccc1c4c32.

What is the InChIKey of 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The InChIKey is SJMVEDMRFKEEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H30N6OS/c1-62-56-51(33-14-4-2-5-15-33)43(30-61)57(52(34-16-6-3-7-17-34)59(56)65-45-22-12-20-37-44-31-63-32-64-55(44)40-21-13-23-46(65)54(40)53(37)45)66-47-29-49-42(35-18-8-10-24-48(35)67-49)28-41(47)38-26-27-39-36-19-9-11-25-50(36)68-60(39)58(38)66/h2-29,31-32H.

What are the key properties of 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile has a molecular weight of 883.01 g/mol, XLogP of 16.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-isocyano-2-(11-oxa-18-thia-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is sourced from PubChem (CID 176850480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).