4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile

C74H40N4OS2 — CID 167220551

About 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile

4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile (PubChem CID 167220551) has the molecular formula C74H40N4OS2 and a molecular weight of 1065.30 g/mol. Its IUPAC name is 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile
• PubChem CID: 167220551
• Molecular Formula: C74H40N4OS2
• Molecular Weight: 1065.30 g/mol
• Exact Mass: 1064.26
• IUPAC Name: 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3c(-c4ccccc4)cc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccc(-c3cccc4c3oc3ccccc34)cc21
• InChI: InChI=1S/C74H40N4OS2/c75-41-58-65(44-21-6-2-7-22-44)59(42-76)69(78-70-55(38-37-54-51-27-12-16-33-63(51)80-73(54)70)67-56(43-19-4-1-5-20-43)40-57-52-28-13-17-34-64(52)81-74(57)71(67)78)66(45-23-8-3-9-24-45)68(58)77-60-31-14-10-25-48(60)49-36-35-46(39-61(49)77)47-29-18-30-53-50-26-11-15-32-62(50)79-72(47)53/h1-40H
• InChIKey: PVMAHGUVBHZGKA-UHFFFAOYSA-N
• XLogP: 20.93
• TPSA: 70.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.30
LogP ≤ 5	20.93
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)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile?

The IUPAC name of 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile (CID 167220551) is 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3c(-c4ccccc4)cc4c5ccccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccc(-c3cccc4c3oc3ccccc34)cc21.

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

The InChIKey is PVMAHGUVBHZGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H40N4OS2/c75-41-58-65(44-21-6-2-7-22-44)59(42-76)69(78-70-55(38-37-54-51-27-12-16-33-63(51)80-73(54)70)67-56(43-19-4-1-5-20-43)40-57-52-28-13-17-34-64(52)81-74(57)71(67)78)66(45-23-8-3-9-24-45)68(58)77-60-31-14-10-25-48(60)49-36-35-46(39-61(49)77)47-29-18-30-53-50-26-11-15-32-62(50)79-72(47)53/h1-40H.

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

4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile has a molecular weight of 1065.30 g/mol, XLogP of 20.93, 6 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)-2,5-diphenyl-6-(3-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2,4,6,8,10,13,17(25),19,21,23,26-dodecaen-15-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167220551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).