2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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

C60H30N6S2 — CID 176850411

About 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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

2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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 176850411) has the molecular formula C60H30N6S2 and a molecular weight of 899.08 g/mol. Its IUPAC name is 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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: 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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: 176850411
• Molecular Formula: C60H30N6S2
• Molecular Weight: 899.08 g/mol
• Exact Mass: 898.20
• IUPAC Name: 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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(-n2c3ccc4c5ccccc5sc4c3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2cccc3c4cncnc4c4cccc1c4c32
• InChI: InChI=1S/C60H30N6S2/c1-62-55-49(33-14-4-2-5-15-33)42(30-61)56(50(34-16-6-3-7-17-34)58(55)65-44-22-12-20-37-43-31-63-32-64-54(43)40-21-13-23-45(65)52(40)51(37)44)66-46-29-28-38-35-18-8-10-24-47(35)67-59(38)53(46)41-27-26-39-36-19-9-11-25-48(36)68-60(39)57(41)66/h2-29,31-32H
• InChIKey: WUFKCHDDNKWMPO-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 63.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.08
LogP ≤ 5	16.91
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 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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 176850411) is 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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(-n2c3ccc4c5ccccc5sc4c3c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2cccc3c4cncnc4c4cccc1c4c32.

What is the InChIKey of 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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 WUFKCHDDNKWMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H30N6S2/c1-62-55-49(33-14-4-2-5-15-33)42(30-61)56(50(34-16-6-3-7-17-34)58(55)65-44-22-12-20-37-43-31-63-32-64-54(43)40-21-13-23-45(65)52(40)51(37)44)66-46-29-28-38-35-18-8-10-24-47(35)67-59(38)53(46)41-27-26-39-36-19-9-11-25-48(36)68-60(39)57(41)66/h2-29,31-32H.

What are the key properties of 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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?

2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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 899.08 g/mol, XLogP of 16.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,18-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-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 176850411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).