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

C62H32N4OS2 — CID 172519626

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

5-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile (PubChem CID 172519626) has the molecular formula C62H32N4OS2 and a molecular weight of 913.10 g/mol. Its IUPAC name is 5-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 5-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile
• PubChem CID: 172519626
• Molecular Formula: C62H32N4OS2
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.20
• IUPAC Name: 5-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2)c(C#N)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C62H32N4OS2/c1-64-54-53(36-18-6-3-7-19-36)59(65-48-24-12-8-20-37(48)41-28-31-44-38-21-9-13-25-49(38)67-60(44)56(41)65)52(35-16-4-2-5-17-35)47(34-63)55(54)66-57-42(29-32-45-39-22-10-14-26-50(39)68-61(45)57)43-30-33-46-40-23-11-15-27-51(40)69-62(46)58(43)66/h2-33H
• InChIKey: JLAHWAAGCFUPQL-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 51.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.10
LogP ≤ 5	18.27
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-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile?

The IUPAC name of 5-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile (CID 172519626) is 5-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile.

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

The canonical SMILES for 5-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2)c(C#N)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.

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

The InChIKey is JLAHWAAGCFUPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H32N4OS2/c1-64-54-53(36-18-6-3-7-19-36)59(65-48-24-12-8-20-37(48)41-28-31-44-38-21-9-13-25-49(38)67-60(44)56(41)65)52(35-16-4-2-5-17-35)47(34-63)55(54)66-57-42(29-32-45-39-22-10-14-26-50(39)68-61(45)57)43-30-33-46-40-23-11-15-27-51(40)69-62(46)58(43)66/h2-33H.

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

5-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile has a molecular weight of 913.10 g/mol, XLogP of 18.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-([1]benzofuro[2,3-a]carbazol-12-yl)-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-4,6-diphenylbenzonitrile is sourced from PubChem (CID 172519626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).