4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile

C68H38N4S2 — CID 172519102

About 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile

4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 172519102) has the molecular formula C68H38N4S2 and a molecular weight of 975.21 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 172519102
• Molecular Formula: C68H38N4S2
• Molecular Weight: 975.21 g/mol
• Exact Mass: 974.25
• IUPAC Name: 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c3sc3cccc(-c5ccccc5)c34)c3ccc4c(sc5cccc(-c6ccccc6)c54)c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C68H38N4S2/c1-70-62-58(43-24-10-4-11-25-43)53(40-69)63(59(44-26-12-5-13-27-44)66(62)71-54-32-16-14-28-47(54)48-29-15-17-33-55(48)71)72-64-49(36-38-51-60-45(41-20-6-2-7-21-41)30-18-34-56(60)73-67(51)64)50-37-39-52-61-46(42-22-8-3-9-23-42)31-19-35-57(61)74-68(52)65(50)72/h2-39H
• InChIKey: FMQKVZGKUDNZEX-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-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile (CID 172519102) is 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c3sc3cccc(-c5ccccc5)c34)c3ccc4c(sc5cccc(-c6ccccc6)c54)c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile?

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

What are the key properties of 4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile?

4-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile 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-carbazol-9-yl-2-(7,23-diphenyl-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)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 172519102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).