4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile

C68H38N4S2 — CID 172519005

About 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile

4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile (PubChem CID 172519005) has the molecular formula C68H38N4S2 and a molecular weight of 975.21 g/mol. Its IUPAC name is 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile
• PubChem CID: 172519005
• Molecular Formula: C68H38N4S2
• Molecular Weight: 975.21 g/mol
• Exact Mass: 974.25
• IUPAC Name: 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc(-c4ccccc4-c4ccccc4)cc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C68H38N4S2/c1-70-62-60(42-21-7-3-8-22-42)55(40-69)63(71-56-30-16-13-27-47(56)48-34-33-44(39-57(48)71)46-26-12-11-25-45(46)41-19-5-2-6-20-41)61(43-23-9-4-10-24-43)66(62)72-64-51(35-37-53-49-28-14-17-31-58(49)73-67(53)64)52-36-38-54-50-29-15-18-32-59(50)74-68(54)65(52)72/h2-39H
• InChIKey: YSTVTXCFPFEHMF-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 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile?

The IUPAC name of 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile (CID 172519005) is 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile.

What is the SMILES notation for 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile?

The canonical SMILES for 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc(-c4ccccc4-c4ccccc4)cc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile?

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

What are the key properties of 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile?

4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-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 4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-3-isocyano-2,5-diphenyl-6-[2-(2-phenylphenyl)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 172519005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).