3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile

C68H38N4S2 — CID 172518862

About 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile

3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile (PubChem CID 172518862) has the molecular formula C68H38N4S2 and a molecular weight of 975.21 g/mol. Its IUPAC name is 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
• PubChem CID: 172518862
• Molecular Formula: C68H38N4S2
• Molecular Weight: 975.21 g/mol
• Exact Mass: 974.25
• IUPAC Name: 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2c(-c3ccccc3)cc3c4ccccc4sc3c21
• InChI: InChI=1S/C68H38N4S2/c1-70-62-59(43-24-10-4-11-25-43)54(40-69)63(71-55-31-17-14-28-46(55)47-35-34-45(38-56(47)71)41-20-6-2-7-21-41)60(44-26-12-5-13-27-44)65(62)72-64-51(37-36-50-48-29-15-18-32-57(48)73-67(50)64)61-52(42-22-8-3-9-23-42)39-53-49-30-16-19-33-58(49)74-68(53)66(61)72/h2-39H
• InChIKey: IKLGYGGLLVTOSN-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.21
LogP ≤ 5	19.71
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 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The IUPAC name of 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile (CID 172518862) is 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile.

What is the SMILES notation for 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The canonical SMILES for 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc(-c4ccccc4)cc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2c(-c3ccccc3)cc3c4ccccc4sc3c21.

What is the InChIKey of 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The InChIKey is IKLGYGGLLVTOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38N4S2/c1-70-62-59(43-24-10-4-11-25-43)54(40-69)63(71-55-31-17-14-28-46(55)47-35-34-45(38-56(47)71)41-20-6-2-7-21-41)60(44-26-12-5-13-27-44)65(62)72-64-51(37-36-50-48-29-15-18-32-57(48)73-67(50)64)61-52(42-22-8-3-9-23-42)39-53-49-30-16-19-33-58(49)74-68(53)66(61)72/h2-39H.

What are the key properties of 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile has a molecular weight of 975.21 g/mol, XLogP of 19.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-2,5-diphenyl-6-(2-phenylcarbazol-9-yl)-4-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile is sourced from PubChem (CID 172518862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).