3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile

C71H43N5O2 — CID 139552689

IUPAC3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile
SMILESCC(C)(c1c(-c2cccc(C#N)c2)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1cccc(C#N)c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43N5O2/c1-71(2,76-56-29-11-3-21-46(56)47-22-4-12-30-57(47)76)68-64(44-19-15-17-42(37-44)40-72)60(74-54-27-9-5-25-52(54)66-58(74)35-33-50-48-23-7-13-31-62(48)77-69(50)66)39-61(65(68)45-20-16-18-43(38-45)41-73)75-55-28-10-6-26-53(55)67-59(75)36-34-51-49-24-8-14-32-63(49)78-70(51)67/h3-39H,1-2H3
InChIKeyUFSVFFIYDSJLGB-UHFFFAOYSA-N
MW998.16 g/mol
LogP18.65
Rot. Bonds6

About 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile

3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile (PubChem CID 139552689) has the molecular formula C71H43N5O2 and a molecular weight of 998.16 g/mol. Its IUPAC name is 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile
PubChem CID139552689
Molecular FormulaC71H43N5O2
Molecular Weight998.16 g/mol
Exact Mass997.34
IUPAC Name3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile
SMILESCC(C)(c1c(-c2cccc(C#N)c2)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1cccc(C#N)c1)n1c2ccccc2c2ccccc21
InChIInChI=1S/C71H43N5O2/c1-71(2,76-56-29-11-3-21-46(56)47-22-4-12-30-57(47)76)68-64(44-19-15-17-42(37-44)40-72)60(74-54-27-9-5-25-52(54)66-58(74)35-33-50-48-23-7-13-31-62(48)77-69(50)66)39-61(65(68)45-20-16-18-43(38-45)41-73)75-55-28-10-6-26-53(55)67-59(75)36-34-51-49-24-8-14-32-63(49)78-70(51)67/h3-39H,1-2H3
InChIKeyUFSVFFIYDSJLGB-UHFFFAOYSA-N
XLogP18.65
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.16
LogP ≤ 518.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-bis(3,6-dimethylcarbazol-9-yl)phenyl]benzonitrile
CID 139552696
9-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(3-cyanophenyl)phenyl]carbazole-3-carbonitrile
CID 139339852
4-([1]benzofuro[3,2-c]carbazol-5-yl)-6-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121307317
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
3-[2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)-4,6-di(phenoxazin-10-yl)phenyl]benzonitrile
CID 147400312
3-[3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-phenylbenzonitrile
CID 139340065
2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-(3-cyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 170664673
5-[3-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]-5-cyanophenyl]-[1]benzofuro[3,2-c]carbazole-9-carbonitrile
CID 129291257
9-[3-cyano-2-(5-phenyl-[1]benzofuro[3,2-c]carbazol-2-yl)phenyl]carbazole-3-carbonitrile
CID 126577577
4-(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329171
5-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-4,6-bis[3-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 139552827
4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanophenyl]benzonitrile
CID 140793963

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile?
The IUPAC name of 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile (CID 139552689) is 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile?
The canonical SMILES for 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile is CC(C)(c1c(-c2cccc(C#N)c2)c(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1-c1cccc(C#N)c1)n1c2ccccc2c2ccccc21.
What is the InChIKey of 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile?
The InChIKey is UFSVFFIYDSJLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43N5O2/c1-71(2,76-56-29-11-3-21-46(56)47-22-4-12-30-57(47)76)68-64(44-19-15-17-42(37-44)40-72)60(74-54-27-9-5-25-52(54)66-58(74)35-33-50-48-23-7-13-31-62(48)77-69(50)66)39-61(65(68)45-20-16-18-43(38-45)41-73)75-55-28-10-6-26-53(55)67-59(75)36-34-51-49-24-8-14-32-63(49)78-70(51)67/h3-39H,1-2H3.
What are the key properties of 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile?
3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-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 3-[4,6-bis([1]benzofuro[3,2-c]carbazol-5-yl)-2-(2-carbazol-9-ylpropan-2-yl)-3-(3-cyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 139552689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).