2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile

C71H43N5O2 — CID 139553006

About 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile

2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile (PubChem CID 139553006) has the molecular formula C71H43N5O2 and a molecular weight of 998.16 g/mol. Its IUPAC name is 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
• PubChem CID: 139553006
• Molecular Formula: C71H43N5O2
• Molecular Weight: 998.16 g/mol
• Exact Mass: 997.34
• IUPAC Name: 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile
• SMILES: CC(C)(c1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2C#N)cc(-c2ccccc2C#N)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21)n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C71H43N5O2/c1-71(2,76-58-31-15-7-23-46(58)47-24-8-16-32-59(47)76)66-67(74-56-29-13-9-27-52(56)64-60(74)37-35-50-48-25-11-17-33-62(48)77-69(50)64)54(44-21-5-3-19-42(44)40-72)39-55(45-22-6-4-20-43(45)41-73)68(66)75-57-30-14-10-28-53(57)65-61(75)38-36-51-49-26-12-18-34-63(49)78-70(51)65/h3-39H,1-2H3
• InChIKey: BWQFFOJDCSYDPD-UHFFFAOYSA-N
• XLogP: 18.65
• TPSA: 88.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.16
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile?

The IUPAC name of 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile (CID 139553006) is 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile.

What is the SMILES notation for 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile?

The canonical SMILES for 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile is CC(C)(c1c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c(-c2ccccc2C#N)cc(-c2ccccc2C#N)c1-n1c2ccccc2c2c3oc4ccccc4c3ccc21)n1c2ccccc2c2ccccc21.

What is the InChIKey of 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile?

The InChIKey is BWQFFOJDCSYDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43N5O2/c1-71(2,76-58-31-15-7-23-46(58)47-24-8-16-32-59(47)76)66-67(74-56-29-13-9-27-52(56)64-60(74)37-35-50-48-25-11-17-33-62(48)77-69(50)64)54(44-21-5-3-19-42(44)40-72)39-55(45-22-6-4-20-43(45)41-73)68(66)75-57-30-14-10-28-53(57)65-61(75)38-36-51-49-26-12-18-34-63(49)78-70(51)65/h3-39H,1-2H3.

What are the key properties of 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile?

2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile has a molecular weight of 998.16 g/mol, XLogP of 18.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis([1]benzofuro[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-ylpropan-2-yl)-5-(2-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 139553006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).