2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile

C68H36N6OS — CID 156680145

About 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile

2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile (PubChem CID 156680145) has the molecular formula C68H36N6OS and a molecular weight of 1005.27 g/mol. Its IUPAC name is 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile
• PubChem CID: 156680145
• Molecular Formula: C68H36N6OS
• Molecular Weight: 1005.27 g/mol
• Exact Mass: 1004.39
• IUPAC Name: 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(-n5c6ccccc6c6ccccc65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c7c(sc8c([2H])c([2H])c([2H])c([2H])c87)c65)c([N+]#[C-])c4-n4c5ccccc5c5ccccc54)c32)c1[2H]
• InChI: InChI=1S/C68H36N6OS/c1-70-60-61(73-56-30-14-7-23-44(56)48-35-37-50-46-25-9-17-33-59(46)76-68(50)64(48)73)51(38-69)62(71-52-26-10-2-18-39(52)40-19-3-11-27-53(40)71)66(65(60)72-54-28-12-4-20-41(54)42-21-5-13-29-55(42)72)74-57-31-15-6-22-43(57)47-34-36-49-45-24-8-16-32-58(45)75-67(49)63(47)74/h2-37H/i6D,7D,8D,9D,14D,15D,16D,17D,22D,23D,24D,25D,30D,31D,32D,33D,34D,35D,36D,37D
• InChIKey: PABQUWBMTNTRCD-BIOFPUDTSA-N
• XLogP: 18.76
• TPSA: 61.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.27
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile (CID 156680145) is 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile.

What is the SMILES notation for 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile?

The canonical SMILES for 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile is [2H]c1c([2H])c([2H])c2c(oc3c2c([2H])c([2H])c2c4c([2H])c([2H])c([2H])c([2H])c4n(-c4c(-n5c6ccccc6c6ccccc65)c(C#N)c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c7c(sc8c([2H])c([2H])c([2H])c([2H])c87)c65)c([N+]#[C-])c4-n4c5ccccc5c5ccccc54)c32)c1[2H].

What is the InChIKey of 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile?

The InChIKey is PABQUWBMTNTRCD-BIOFPUDTSA-N. The full InChI is InChI=1S/C68H36N6OS/c1-70-60-61(73-56-30-14-7-23-44(56)48-35-37-50-46-25-9-17-33-59(46)76-68(50)64(48)73)51(38-69)62(71-52-26-10-2-18-39(52)40-19-3-11-27-53(40)71)66(65(60)72-54-28-12-4-20-41(54)42-21-5-13-29-55(42)72)74-57-31-15-6-22-43(57)47-34-36-49-45-24-8-16-32-58(45)75-67(49)63(47)74/h2-37H/i6D,7D,8D,9D,14D,15D,16D,17D,22D,23D,24D,25D,30D,31D,32D,33D,34D,35D,36D,37D.

What are the key properties of 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile?

2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile has a molecular weight of 1005.27 g/mol, XLogP of 18.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 156680145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).