4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile

C80H44N4OS2 — CID 167220441

About 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile

4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile (PubChem CID 167220441) has the molecular formula C80H44N4OS2 and a molecular weight of 1141.39 g/mol. Its IUPAC name is 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile
• PubChem CID: 167220441
• Molecular Formula: C80H44N4OS2
• Molecular Weight: 1141.39 g/mol
• Exact Mass: 1140.30
• IUPAC Name: 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(-c2ccccc2)c(C#N)c(-n2c3c4sc5ccccc5c4cc(-c4ccccc4)c3c3c(-c4ccccc4)cc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2cc(-c3cccc4oc5ccccc5c34)ccc21
• InChI: InChI=1S/C80H44N4OS2/c81-45-62-70(49-26-9-3-10-27-49)63(46-82)76(71(50-28-11-4-12-29-50)75(62)83-64-35-17-13-30-53(64)59-42-51(40-41-65(59)83)52-34-21-37-67-72(52)56-33-14-18-36-66(56)85-67)84-77-73(57(47-22-5-1-6-23-47)43-60-54-31-15-19-38-68(54)86-79(60)77)74-58(48-24-7-2-8-25-48)44-61-55-32-16-20-39-69(55)87-80(61)78(74)84/h1-44H
• InChIKey: FHWWGTJJCYXZJV-UHFFFAOYSA-N
• XLogP: 22.59
• TPSA: 70.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.39
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile?

The IUPAC name of 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile (CID 167220441) is 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile?

The canonical SMILES for 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)c(C#N)c(-n2c3c4sc5ccccc5c4cc(-c4ccccc4)c3c3c(-c4ccccc4)cc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2cc(-c3cccc4oc5ccccc5c34)ccc21.

What is the InChIKey of 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile?

The InChIKey is FHWWGTJJCYXZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H44N4OS2/c81-45-62-70(49-26-9-3-10-27-49)63(46-82)76(71(50-28-11-4-12-29-50)75(62)83-64-35-17-13-30-53(64)59-42-51(40-41-65(59)83)52-34-21-37-67-72(52)56-33-14-18-36-66(56)85-67)84-77-73(57(47-22-5-1-6-23-47)43-60-54-31-15-19-38-68(54)86-79(60)77)74-58(48-24-7-2-8-25-48)44-61-55-32-16-20-39-69(55)87-80(61)78(74)84/h1-44H.

What are the key properties of 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile?

4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile has a molecular weight of 1141.39 g/mol, XLogP of 22.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzofuran-1-ylcarbazol-9-yl)-6-(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)-2,5-diphenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 167220441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).