5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile

C46H36N4O — CID 121329198

IUPAC5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1C#N
InChIInChI=1S/C46H36N4O/c1-45(2,3)29-15-18-38-35(23-29)36-24-30(46(4,5)6)16-19-39(36)50(38)43-27(25-47)21-31(22-28(43)26-48)49-37-13-9-7-12-34(37)42-40(49)20-17-33-32-11-8-10-14-41(32)51-44(33)42/h7-24H,1-6H3
InChIKeyDBRVBIXWQUMJBU-UHFFFAOYSA-N
MW660.82 g/mol
LogP12.12
Rot. Bonds2

About 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile

5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile (PubChem CID 121329198) has the molecular formula C46H36N4O and a molecular weight of 660.82 g/mol. Its IUPAC name is 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
PubChem CID121329198
Molecular FormulaC46H36N4O
Molecular Weight660.82 g/mol
Exact Mass660.29
IUPAC Name5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1C#N
InChIInChI=1S/C46H36N4O/c1-45(2,3)29-15-18-38-35(23-29)36-24-30(46(4,5)6)16-19-39(36)50(38)43-27(25-47)21-31(22-28(43)26-48)49-37-13-9-7-12-34(37)42-40(49)20-17-33-32-11-8-10-14-41(32)51-44(33)42/h7-24H,1-6H3
InChIKeyDBRVBIXWQUMJBU-UHFFFAOYSA-N
XLogP12.12
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-(3,6-ditert-butylcarbazol-9-yl)benzene-1,4-dicarbonitrile
CID 121328915
2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153462530
5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3-carbazol-9-ylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 153462582
2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153461992
4-(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329171
5-(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-3-carbazol-9-ylbenzene-1,2-dicarbonitrile;3-carbazol-9-yl-5-(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)benzene-1,2-dicarbonitrile;3-carbazol-9-yl-5-[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
CID 159499002
2-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-cyanophenyl]benzonitrile
CID 166987592
2-[3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-carbazol-9-ylphenyl]benzonitrile
CID 139340059
4-([1]benzofuro[3,2-c]carbazol-5-yl)-6-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121307317
2,3-bis([1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile;2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-4-isocyanobenzonitrile;2,3-bis(2-carbazol-9-yl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile;3-isocyano-2,5-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile;5-isocyano-2,3-bis[2-(N-phenylanilino)-[1]benzofuro[3,2-c]carbazol-5-yl]benzonitrile
CID 159173295
2-[4-[3,5-bis([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]phenyl]benzonitrile
CID 139339960
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

Frequently Asked Questions

What is the IUPAC name of 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile (CID 121329198) is 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(C#N)cc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1C#N.
What is the InChIKey of 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
The InChIKey is DBRVBIXWQUMJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N4O/c1-45(2,3)29-15-18-38-35(23-29)36-24-30(46(4,5)6)16-19-39(36)50(38)43-27(25-47)21-31(22-28(43)26-48)49-37-13-9-7-12-34(37)42-40(49)20-17-33-32-11-8-10-14-41(32)51-44(33)42/h7-24H,1-6H3.
What are the key properties of 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile?
5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile has a molecular weight of 660.82 g/mol, XLogP of 12.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 121329198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).