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

C68H34N4O4 — CID 153462015

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

2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile (PubChem CID 153462015) has the molecular formula C68H34N4O4 and a molecular weight of 971.04 g/mol. Its IUPAC name is 2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
• PubChem CID: 153462015
• Molecular Formula: C68H34N4O4
• Molecular Weight: 971.04 g/mol
• Exact Mass: 970.26
• IUPAC Name: 2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-n2c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3c3c4oc5ccccc5c4ccc32)cc1-n1c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2c2c3oc4ccccc4c3ccc21
• InChI: InChI=1S/C68H34N4O4/c1-70-52-32-41(36-69)57(71-53-26-20-37(39-18-22-46-42-10-2-6-14-59(42)73-63(46)33-39)30-50(53)65-55(71)28-24-48-44-12-4-8-16-61(44)75-67(48)65)35-58(52)72-54-27-21-38(40-19-23-47-43-11-3-7-15-60(43)74-64(47)34-40)31-51(54)66-56(72)29-25-49-45-13-5-9-17-62(45)76-68(49)66/h2-35H
• InChIKey: BTNKLVODDZTTBW-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 90.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.04
LogP ≤ 5	19.23
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-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile?

The IUPAC name of 2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile (CID 153462015) is 2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile.

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

The canonical SMILES for 2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-n2c3ccc(-c4ccc5c(c4)oc4ccccc45)cc3c3c4oc5ccccc5c4ccc32)cc1-n1c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2c2c3oc4ccccc4c3ccc21.

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

The InChIKey is BTNKLVODDZTTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H34N4O4/c1-70-52-32-41(36-69)57(71-53-26-20-37(39-18-22-46-42-10-2-6-14-59(42)73-63(46)33-39)30-50(53)65-55(71)28-24-48-44-12-4-8-16-61(44)75-67(48)65)35-58(52)72-54-27-21-38(40-19-23-47-43-11-3-7-15-60(43)74-64(47)34-40)31-51(54)66-56(72)29-25-49-45-13-5-9-17-62(45)76-68(49)66/h2-35H.

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

2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile has a molecular weight of 971.04 g/mol, XLogP of 19.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2-dibenzofuran-3-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile is sourced from PubChem (CID 153462015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).