4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile

C80H44N4OS2 — CID 172519218

About 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile

4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 172519218) has the molecular formula C80H44N4OS2 and a molecular weight of 1141.39 g/mol. Its IUPAC name is 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 172519218
• Molecular Formula: C80H44N4OS2
• Molecular Weight: 1141.39 g/mol
• Exact Mass: 1140.30
• IUPAC Name: 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5cc(-c6ccccc6)ccc5sc43)c3ccc4c5cc(-c6ccccc6)ccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2c(-c3ccc4oc5ccccc5c4c3)cccc21
• InChI: InChI=1S/C80H44N4OS2/c1-82-74-71(49-23-10-4-11-24-49)64(46-81)75(72(50-25-12-5-13-26-50)78(74)83-65-30-16-14-28-60(65)73-54(29-18-31-66(73)83)53-33-40-68-61(45-53)55-27-15-17-32-67(55)85-68)84-76-56(36-38-58-62-43-51(47-19-6-2-7-20-47)34-41-69(62)86-79(58)76)57-37-39-59-63-44-52(48-21-8-3-9-22-48)35-42-70(63)87-80(59)77(57)84/h2-45H
• InChIKey: GJBBZSWADNYCPL-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-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile (CID 172519218) is 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5cc(-c6ccccc6)ccc5sc43)c3ccc4c5cc(-c6ccccc6)ccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2c(-c3ccc4oc5ccccc5c4c3)cccc21.

What is the InChIKey of 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

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

What are the key properties of 4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

4-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-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-(4-dibenzofuran-2-ylcarbazol-9-yl)-2-(8,22-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 172519218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).