4-(3-dibenzofuran-4-ylcarbazol-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

C80H44N4OS2 — CID 172519233

About 4-(3-dibenzofuran-4-ylcarbazol-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-(3-dibenzofuran-4-ylcarbazol-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 172519233) has the molecular formula C80H44N4OS2 and a molecular weight of 1141.39 g/mol. Its IUPAC name is 4-(3-dibenzofuran-4-ylcarbazol-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-(3-dibenzofuran-4-ylcarbazol-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: 172519233
• Molecular Formula: C80H44N4OS2
• Molecular Weight: 1141.39 g/mol
• Exact Mass: 1140.30
• IUPAC Name: 4-(3-dibenzofuran-4-ylcarbazol-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-n1c2ccccc2c2cc(-c3cccc4c3oc3ccccc34)ccc21
• InChI: InChI=1S/C80H44N4OS2/c1-82-73-69(49-25-10-4-11-26-49)63(46-81)74(70(50-27-12-5-13-28-50)77(73)83-64-35-16-14-29-55(64)62-45-51(39-44-65(62)83)54-33-18-34-59-56-30-15-17-36-66(56)85-78(54)59)84-75-57(40-42-60-71-52(47-21-6-2-7-22-47)31-19-37-67(71)86-79(60)75)58-41-43-61-72-53(48-23-8-3-9-24-48)32-20-38-68(72)87-80(61)76(58)84/h2-45H
• InChIKey: FGQPSWNJAFKDPZ-UHFFFAOYSA-N
• XLogP: 23.27
• TPSA: 51.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.39
LogP ≤ 5	23.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-4-ylcarbazol-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-(3-dibenzofuran-4-ylcarbazol-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 172519233) is 4-(3-dibenzofuran-4-ylcarbazol-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-(3-dibenzofuran-4-ylcarbazol-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-(3-dibenzofuran-4-ylcarbazol-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-n1c2ccccc2c2cc(-c3cccc4c3oc3ccccc34)ccc21.

What is the InChIKey of 4-(3-dibenzofuran-4-ylcarbazol-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 FGQPSWNJAFKDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N4OS2/c1-82-73-69(49-25-10-4-11-26-49)63(46-81)74(70(50-27-12-5-13-28-50)77(73)83-64-35-16-14-29-55(64)62-45-51(39-44-65(62)83)54-33-18-34-59-56-30-15-17-36-66(56)85-78(54)59)84-75-57(40-42-60-71-52(47-21-6-2-7-22-47)31-19-37-67(71)86-79(60)75)58-41-43-61-72-53(48-23-8-3-9-24-48)32-20-38-68(72)87-80(61)76(58)84/h2-45H.

What are the key properties of 4-(3-dibenzofuran-4-ylcarbazol-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-(3-dibenzofuran-4-ylcarbazol-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 1141.39 g/mol, XLogP of 23.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzofuran-4-ylcarbazol-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 172519233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).