4-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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 172519416

About 4-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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 172519416) has the molecular formula C74H40N4OS2 and a molecular weight of 1065.30 g/mol. Its IUPAC name is 4-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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: 172519416
• Molecular Formula: C74H40N4OS2
• Molecular Weight: 1065.30 g/mol
• Exact Mass: 1064.26
• IUPAC Name: 4-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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)c3ccc4c5cc(-c6ccccc6)ccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccc(-c3ccc4oc5ccccc5c4c3)cc21
• InChI: InChI=1S/C74H40N4OS2/c1-76-68-66(44-19-7-3-8-20-44)59(42-75)69(78-70-53(33-35-55-52-25-13-16-28-64(52)80-73(55)70)54-34-36-56-58-40-46(43-17-5-2-6-18-43)31-38-65(58)81-74(56)71(54)78)67(45-21-9-4-10-22-45)72(68)77-60-26-14-11-23-49(60)50-32-29-48(41-61(50)77)47-30-37-63-57(39-47)51-24-12-15-27-62(51)79-63/h2-41H
• InChIKey: IFYZQYWZSLCXKS-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-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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 172519416) is 4-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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)c3ccc4c5cc(-c6ccccc6)ccc5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2ccc(-c3ccc4oc5ccccc5c4c3)cc21.

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

What are the key properties of 4-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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-(2-dibenzofuran-2-ylcarbazol-9-yl)-3-isocyano-2,5-diphenyl-6-(8-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 172519416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).