4-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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 167220306

About 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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 167220306) has the molecular formula C80H44N4OS2 and a molecular weight of 1141.39 g/mol. Its IUPAC name is 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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: 167220306
• Molecular Formula: C80H44N4OS2
• Molecular Weight: 1141.39 g/mol
• Exact Mass: 1140.30
• IUPAC Name: 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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(-n2c3c(cc(-c4ccccc4)c4c5ccccc5sc43)c3cc(-c4ccccc4)c4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccc(-c3cccc4c3oc3ccccc34)cc21
• InChI: InChI=1S/C80H44N4OS2/c81-45-63-70(49-26-9-3-10-27-49)64(46-82)75(71(50-28-11-4-12-29-50)74(63)83-65-36-17-13-30-53(65)54-41-40-51(42-66(54)83)52-34-21-35-56-55-31-14-18-37-67(55)85-78(52)56)84-76-61(43-59(47-22-5-1-6-23-47)72-57-32-15-19-38-68(57)86-79(72)76)62-44-60(48-24-7-2-8-25-48)73-58-33-16-20-39-69(58)87-80(73)77(62)84/h1-44H
• InChIKey: QYESRPLLHFGOEC-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-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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 167220306) is 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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(-n2c3c(cc(-c4ccccc4)c4c5ccccc5sc43)c3cc(-c4ccccc4)c4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccc(-c3cccc4c3oc3ccccc34)cc21.

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

What are the key properties of 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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-(2-dibenzofuran-4-ylcarbazol-9-yl)-6-(4,26-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 167220306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).