4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile

C74H40N4OS2 — CID 167220304

About 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile

4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile (PubChem CID 167220304) 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-(7-phenyl-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)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile
• PubChem CID: 167220304
• 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-(7-phenyl-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)benzene-1,3-dicarbonitrile
• SMILES: N#Cc1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c(sc5cccc(-c6ccccc6)c54)c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccc(-c3cccc4c3oc3ccccc34)cc21
• InChI: InChI=1S/C74H40N4OS2/c75-41-58-65(44-20-6-2-7-21-44)59(42-76)69(78-70-53(36-38-56-52-26-12-15-32-63(52)80-73(56)70)54-37-39-57-67-47(43-18-4-1-5-19-43)27-17-33-64(67)81-74(57)71(54)78)66(45-22-8-3-9-23-45)68(58)77-60-30-13-10-24-49(60)50-35-34-46(40-61(50)77)48-28-16-29-55-51-25-11-14-31-62(51)79-72(48)55/h1-40H
• InChIKey: LJBJVNHAWMIMGF-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-(7-phenyl-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)benzene-1,3-dicarbonitrile?

The IUPAC name of 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile (CID 167220304) is 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c(sc5cccc(-c6ccccc6)c54)c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccc(-c3cccc4c3oc3ccccc34)cc21.

What is the InChIKey of 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile?

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

What are the key properties of 4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)benzene-1,3-dicarbonitrile?

4-(2-dibenzofuran-4-ylcarbazol-9-yl)-2,5-diphenyl-6-(7-phenyl-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)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-(7-phenyl-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)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 167220304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).