3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile

C74H40N4OS2 — CID 172518784

About 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile

3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile (PubChem CID 172518784) has the molecular formula C74H40N4OS2 and a molecular weight of 1065.30 g/mol. Its IUPAC name is 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile
• PubChem CID: 172518784
• Molecular Formula: C74H40N4OS2
• Molecular Weight: 1065.30 g/mol
• Exact Mass: 1064.26
• IUPAC Name: 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c(C#N)c1-n1c2ccccc2c2ccc3c4ccc(-c5ccccc5-c5ccccc5)cc4oc3c21
• InChI: InChI=1S/C74H40N4OS2/c1-76-66-65(45-23-9-4-10-24-45)71(78-69-54(36-39-57-51-28-14-17-31-62(51)80-73(57)69)55-37-40-58-52-29-15-18-32-63(52)81-74(58)70(55)78)64(44-21-7-3-8-22-44)59(42-75)67(66)77-60-30-16-13-27-49(60)53-35-38-56-50-34-33-46(41-61(50)79-72(56)68(53)77)48-26-12-11-25-47(48)43-19-5-2-6-20-43/h2-41H
• InChIKey: BFAZJEHYGCKXKJ-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 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile?

The IUPAC name of 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile (CID 172518784) is 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile.

What is the SMILES notation for 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile?

The canonical SMILES for 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c(C#N)c1-n1c2ccccc2c2ccc3c4ccc(-c5ccccc5-c5ccccc5)cc4oc3c21.

What is the InChIKey of 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile?

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

What are the key properties of 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile?

3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-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 3-(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)-5-isocyano-2,4-diphenyl-6-[9-(2-phenylphenyl)-[1]benzofuro[2,3-a]carbazol-12-yl]benzonitrile is sourced from PubChem (CID 172518784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).