2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile

C52H38N4O2 — CID 139550395

IUPAC2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c(C(C)(C)C)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C52H38N4O2/c1-51(2,3)43-37(27-53)45(55-39-19-11-7-15-29(39)33-23-25-35-31-17-9-13-21-41(31)57-49(35)46(33)55)38(28-54)44(52(4,5)6)48(43)56-40-20-12-8-16-30(40)34-24-26-36-32-18-10-14-22-42(32)58-50(36)47(34)56/h7-26H,1-6H3
InChIKeyCIAHJNWMIMQAJJ-UHFFFAOYSA-N
MW750.90 g/mol
LogP14.02
Rot. Bonds2

About 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile

2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile (PubChem CID 139550395) has the molecular formula C52H38N4O2 and a molecular weight of 750.90 g/mol. Its IUPAC name is 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile
PubChem CID139550395
Molecular FormulaC52H38N4O2
Molecular Weight750.90 g/mol
Exact Mass750.30
IUPAC Name2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c(C(C)(C)C)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C52H38N4O2/c1-51(2,3)43-37(27-53)45(55-39-19-11-7-15-29(39)33-23-25-35-31-17-9-13-21-41(31)57-49(35)46(33)55)38(28-54)44(52(4,5)6)48(43)56-40-20-12-8-16-30(40)34-24-26-36-32-18-10-14-22-42(32)58-50(36)47(34)56/h7-26H,1-6H3
InChIKeyCIAHJNWMIMQAJJ-UHFFFAOYSA-N
XLogP14.02
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.90
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile with MolForge

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Related Compounds

12-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-2,6-ditert-butyl-3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 139552710
5-([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-2-(4-cyanophenyl)benzene-1,3-dicarbonitrile
CID 146562458
2,4,6-tri(carbazol-9-yl)-5-(3-phenanthren-9-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 167282604
2,3,5,6-tetrakis(1-tert-butylcarbazol-9-yl)-4-dibenzofuran-4-ylbenzonitrile
CID 139368622
4,7-bis([1]benzofuro[2,3-a]carbazol-12-yl)-6-isocyano-1,1,2,2,3,3-hexamethylindene-5-carbonitrile
CID 140745886
2,3,5-tri(carbazol-9-yl)-6-(4-triphenylen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567101
2,3,5-tri(carbazol-9-yl)-6-(2-naphthalen-1-yl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 166567049
2-([1]benzofuro[2,3-a]carbazol-12-yl)-5-(5-cyano-2,6-diphenylpyrimidin-4-yl)benzene-1,3-dicarbonitrile
CID 170253811
2-(3-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-4,6-di(carbazol-9-yl)-5-(3,6-ditert-butyl-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
CID 156680466
5-[4-([1]benzofuro[2,3-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290853
2,4-di(carbazol-9-yl)-5-isocyano-3,6-bis(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzonitrile
CID 156680162
5-[7-tert-butyl-3-ethynyl-2-[(Z)-prop-1-enyl]furo[2,3-a]carbazol-10-yl]-4,6-di(carbazol-9-yl)-2-(3-phenyl-[1]benzofuro[2,3-a]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 174290397

Frequently Asked Questions

What is the IUPAC name of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile (CID 139550395) is 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile is CC(C)(C)c1c(C#N)c(-n2c3ccccc3c3ccc4c5ccccc5oc4c32)c(C#N)c(C(C)(C)C)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.
What is the InChIKey of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile?
The InChIKey is CIAHJNWMIMQAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4O2/c1-51(2,3)43-37(27-53)45(55-39-19-11-7-15-29(39)33-23-25-35-31-17-9-13-21-41(31)57-49(35)46(33)55)38(28-54)44(52(4,5)6)48(43)56-40-20-12-8-16-30(40)34-24-26-36-32-18-10-14-22-42(32)58-50(36)47(34)56/h7-26H,1-6H3.
What are the key properties of 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile?
2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile has a molecular weight of 750.90 g/mol, XLogP of 14.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis([1]benzofuro[2,3-a]carbazol-12-yl)-4,6-ditert-butylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 139550395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).