5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile

C63H34N4S3 — CID 172519393

About 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile

5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile (PubChem CID 172519393) has the molecular formula C63H34N4S3 and a molecular weight of 943.19 g/mol. Its IUPAC name is 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile
• PubChem CID: 172519393
• Molecular Formula: C63H34N4S3
• Molecular Weight: 943.19 g/mol
• Exact Mass: 942.19
• IUPAC Name: 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c(C#N)c1-n1c2cccc(C)c2c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C63H34N4S3/c1-35-16-15-24-48-52(35)46-33-32-45-40-23-11-14-27-51(40)70-63(45)59(46)66(48)56-47(34-64)53(36-17-5-3-6-18-36)60(54(55(56)65-2)37-19-7-4-8-20-37)67-57-41(28-30-43-38-21-9-12-25-49(38)68-61(43)57)42-29-31-44-39-22-10-13-26-50(39)69-62(44)58(42)67/h3-33H,1H3
• InChIKey: PGVQBATYXUSRIH-UHFFFAOYSA-N
• XLogP: 19.05
• TPSA: 38.01 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.19
LogP ≤ 5	19.05
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 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile?

The IUPAC name of 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile (CID 172519393) is 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile.

What is the SMILES notation for 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile?

The canonical SMILES for 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5ccccc5sc4c32)c(-c2ccccc2)c(C#N)c1-n1c2cccc(C)c2c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile?

The InChIKey is PGVQBATYXUSRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34N4S3/c1-35-16-15-24-48-52(35)46-33-32-45-40-23-11-14-27-51(40)70-63(45)59(46)66(48)56-47(34-64)53(36-17-5-3-6-18-36)60(54(55(56)65-2)37-19-7-4-8-20-37)67-57-41(28-30-43-38-21-9-12-25-49(38)68-61(43)57)42-29-31-44-39-22-10-13-26-50(39)69-62(44)58(42)67/h3-33H,1H3.

What are the key properties of 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile?

5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile has a molecular weight of 943.19 g/mol, XLogP of 19.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(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)-3-isocyano-2-(4-methyl-[1]benzothiolo[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile is sourced from PubChem (CID 172519393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).