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

C63H34N4OS2 — CID 172519115

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

2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile (PubChem CID 172519115) has the molecular formula C63H34N4OS2 and a molecular weight of 927.13 g/mol. Its IUPAC name is 2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile
• PubChem CID: 172519115
• Molecular Formula: C63H34N4OS2
• Molecular Weight: 927.13 g/mol
• Exact Mass: 926.22
• IUPAC Name: 2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(-n2c3ccccc3c3cc(C)c4c5ccccc5oc4c32)c(-c2ccccc2)c(C#N)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C63H34N4OS2/c1-35-33-46-38-21-9-13-25-48(38)66(57(46)61-52(35)45-24-10-14-26-49(45)68-61)60-53(36-17-5-3-6-18-36)47(34-64)56(55(65-2)54(60)37-19-7-4-8-20-37)67-58-41(29-31-43-39-22-11-15-27-50(39)69-62(43)58)42-30-32-44-40-23-12-16-28-51(40)70-63(44)59(42)67/h3-33H,1H3
• InChIKey: GPBQMVYQEULXHS-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 51.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.13
LogP ≤ 5	18.58
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 2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile?

The IUPAC name of 2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile (CID 172519115) is 2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile.

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

The canonical SMILES for 2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(-n2c3ccccc3c3cc(C)c4c5ccccc5oc4c32)c(-c2ccccc2)c(C#N)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.

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

The InChIKey is GPBQMVYQEULXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34N4OS2/c1-35-33-46-38-21-9-13-25-48(38)66(57(46)61-52(35)45-24-10-14-26-49(45)68-61)60-53(36-17-5-3-6-18-36)47(34-64)56(55(65-2)54(60)37-19-7-4-8-20-37)67-58-41(29-31-43-39-22-11-15-27-50(39)69-62(43)58)42-30-32-44-40-23-12-16-28-51(40)70-63(44)59(42)67/h3-33H,1H3.

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

2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile has a molecular weight of 927.13 g/mol, XLogP of 18.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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-5-(6-methyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-diphenylbenzonitrile is sourced from PubChem (CID 172519115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).