2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile

C74H42N4S2 — CID 172519295

About 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile

2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile (PubChem CID 172519295) has the molecular formula C74H42N4S2 and a molecular weight of 1051.31 g/mol. Its IUPAC name is 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile
• PubChem CID: 172519295
• Molecular Formula: C74H42N4S2
• Molecular Weight: 1051.31 g/mol
• Exact Mass: 1050.29
• IUPAC Name: 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c4sc5ccccc5c4cc(-c4ccccc4)c3c3c(-c4ccccc4)cc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2c(-c3ccccc3)cccc21
• InChI: InChI=1S/C74H42N4S2/c1-76-68-63(48-30-13-5-14-31-48)58(44-75)69(64(49-32-15-6-16-33-49)70(68)77-59-38-20-17-36-53(59)65-50(37-23-39-60(65)77)45-24-7-2-8-25-45)78-71-66(54(46-26-9-3-10-27-46)42-56-51-34-18-21-40-61(51)79-73(56)71)67-55(47-28-11-4-12-29-47)43-57-52-35-19-22-41-62(52)80-74(57)72(67)78/h2-43H
• InChIKey: WPJQWPVROFBVFI-UHFFFAOYSA-N
• XLogP: 21.37
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1051.31
LogP ≤ 5	21.37
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 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile?

The IUPAC name of 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile (CID 172519295) is 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile.

What is the SMILES notation for 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile?

The canonical SMILES for 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c4sc5ccccc5c4cc(-c4ccccc4)c3c3c(-c4ccccc4)cc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2c(-c3ccccc3)cccc21.

What is the InChIKey of 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile?

The InChIKey is WPJQWPVROFBVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H42N4S2/c1-76-68-63(48-30-13-5-14-31-48)58(44-75)69(64(49-32-15-6-16-33-49)70(68)77-59-38-20-17-36-53(59)65-50(37-23-39-60(65)77)45-24-7-2-8-25-45)78-71-66(54(46-26-9-3-10-27-46)42-56-51-34-18-21-40-61(51)79-73(56)71)67-55(47-28-11-4-12-29-47)43-57-52-35-19-22-41-62(52)80-74(57)72(67)78/h2-43H.

What are the key properties of 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile?

2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile has a molecular weight of 1051.31 g/mol, XLogP of 21.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-diphenyl-4-(4-phenylcarbazol-9-yl)benzonitrile is sourced from PubChem (CID 172519295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).