2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile

C68H34N4O2S2 — CID 153462188

About 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile

2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile (PubChem CID 153462188) has the molecular formula C68H34N4O2S2 and a molecular weight of 1003.18 g/mol. Its IUPAC name is 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
• PubChem CID: 153462188
• Molecular Formula: C68H34N4O2S2
• Molecular Weight: 1003.18 g/mol
• Exact Mass: 1002.21
• IUPAC Name: 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccc(-c3ccc4sc5ccccc5c4c3)cc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C68H34N4O2S2/c1-70-52-35-57(71-53-24-18-37(39-20-28-63-48(30-39)44-12-4-8-16-61(44)75-63)32-50(53)65-55(71)26-22-46-42-10-2-6-14-59(42)73-67(46)65)41(36-69)34-58(52)72-54-25-19-38(40-21-29-64-49(31-40)45-13-5-9-17-62(45)76-64)33-51(54)66-56(72)27-23-47-43-11-3-7-15-60(43)74-68(47)66/h2-35H
• InChIKey: KCBWXOVARBYWBQ-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 64.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.18
LogP ≤ 5	20.17
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 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?

The IUPAC name of 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile (CID 153462188) is 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile.

What is the SMILES notation for 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?

The canonical SMILES for 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1cc(-n2c3ccc(-c4ccc5sc6ccccc6c5c4)cc3c3c4oc5ccccc5c4ccc32)c(C#N)cc1-n1c2ccc(-c3ccc4sc5ccccc5c4c3)cc2c2c3oc4ccccc4c3ccc21.

What is the InChIKey of 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?

The InChIKey is KCBWXOVARBYWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34N4O2S2/c1-70-52-35-57(71-53-24-18-37(39-20-28-63-48(30-39)44-12-4-8-16-61(44)75-63)32-50(53)65-55(71)26-22-46-42-10-2-6-14-59(42)73-67(46)65)41(36-69)34-58(52)72-54-25-19-38(40-21-29-64-49(31-40)45-13-5-9-17-62(45)76-64)33-51(54)66-56(72)27-23-47-43-11-3-7-15-60(43)74-68(47)66/h2-35H.

What are the key properties of 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile?

2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile has a molecular weight of 1003.18 g/mol, XLogP of 20.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-dibenzothiophen-2-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile is sourced from PubChem (CID 153462188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).