4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile

C74H40N4OS2 — CID 172519022

About 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile

4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile (PubChem CID 172519022) has the molecular formula C74H40N4OS2 and a molecular weight of 1065.30 g/mol. Its IUPAC name is 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
• PubChem CID: 172519022
• Molecular Formula: C74H40N4OS2
• Molecular Weight: 1065.30 g/mol
• Exact Mass: 1064.26
• IUPAC Name: 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5cccc(-c6ccccc6)c5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2c(-c3cccc4c3oc3ccccc34)cccc21
• InChI: InChI=1S/C74H40N4OS2/c1-76-66-63(44-22-7-3-8-23-44)58(42-75)67(78-68-50(38-40-55-48-27-13-16-37-62(48)80-73(55)68)51-39-41-56-54-33-17-29-46(43-20-5-2-6-21-43)72(54)81-74(56)69(51)78)64(45-24-9-4-10-25-45)70(66)77-59-34-14-11-28-57(59)65-49(30-19-35-60(65)77)53-32-18-31-52-47-26-12-15-36-61(47)79-71(52)53/h2-41H
• InChIKey: MGTXTFAZEGRLDU-UHFFFAOYSA-N
• XLogP: 21.61
• TPSA: 51.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.30
LogP ≤ 5	21.61
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-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The IUPAC name of 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile (CID 172519022) is 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile.

What is the SMILES notation for 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The canonical SMILES for 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5cccc(-c6ccccc6)c5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2c(-c3cccc4c3oc3ccccc34)cccc21.

What is the InChIKey of 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The InChIKey is MGTXTFAZEGRLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H40N4OS2/c1-76-66-63(44-22-7-3-8-23-44)58(42-75)67(78-68-50(38-40-55-48-27-13-16-37-62(48)80-73(55)68)51-39-41-56-54-33-17-29-46(43-20-5-2-6-21-43)72(54)81-74(56)69(51)78)64(45-24-9-4-10-25-45)70(66)77-59-34-14-11-28-57(59)65-49(30-19-35-60(65)77)53-32-18-31-52-47-26-12-15-36-61(47)79-71(52)53/h2-41H.

What are the key properties of 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile has a molecular weight of 1065.30 g/mol, XLogP of 21.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-dibenzofuran-4-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(10-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(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile is sourced from PubChem (CID 172519022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).