9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile

C41H27N3O — CID 126582535

IUPAC9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4c(oc3cc21)CC(c1cccc(C#N)c1-n1c2ccccc2c2cc(C#N)ccc21)C=C4
InChIInChI=1S/C41H27N3O/c1-41(2)34-12-5-3-9-28(34)31-20-33-30-16-15-25(19-38(30)45-39(33)21-35(31)41)27-11-7-8-26(23-43)40(27)44-36-13-6-4-10-29(36)32-18-24(22-42)14-17-37(32)44/h3-18,20-21,25H,19H2,1-2H3
InChIKeyWQJATFDJUYMDDE-UHFFFAOYSA-N
MW577.69 g/mol
LogP9.93
Rot. Bonds2

About 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile

9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile (PubChem CID 126582535) has the molecular formula C41H27N3O and a molecular weight of 577.69 g/mol. Its IUPAC name is 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile
PubChem CID126582535
Molecular FormulaC41H27N3O
Molecular Weight577.69 g/mol
Exact Mass577.22
IUPAC Name9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c4c(oc3cc21)CC(c1cccc(C#N)c1-n1c2ccccc2c2cc(C#N)ccc21)C=C4
InChIInChI=1S/C41H27N3O/c1-41(2)34-12-5-3-9-28(34)31-20-33-30-16-15-25(19-38(30)45-39(33)21-35(31)41)27-11-7-8-26(23-43)40(27)44-36-13-6-4-10-29(36)32-18-24(22-42)14-17-37(32)44/h3-18,20-21,25H,19H2,1-2H3
InChIKeyWQJATFDJUYMDDE-UHFFFAOYSA-N
XLogP9.93
TPSA65.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]carbazole-3-carbonitrile
CID 126582541
9-[2-cyano-6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)phenyl]carbazole-3-carbonitrile
CID 126582557
3-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzothiol-3-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;3-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-4-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 161351527
4-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 121329211
9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
CID 153462882
2-carbazol-9-yl-5-(11,11,19,19-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),20,22,24-dodecaen-15-yl)benzene-1,4-dicarbonitrile
CID 121328841
3,6-bis(4-cyanophenyl)-4,5-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 167165436
2,5-bis(4-cyanophenyl)-4,6-bis(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,3-dicarbonitrile
CID 164819642
3,5-di(carbazol-9-yl)-4-(1,2-dihydrocarbazol-9-yl)-6-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,2-dicarbonitrile
CID 146325221
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
2-(3-carbazol-9-yl-4-cyanophenyl)-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)benzene-1,4-dicarbonitrile
CID 129300004
2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140705041

Frequently Asked Questions

What is the IUPAC name of 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile (CID 126582535) is 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile is CC1(C)c2ccccc2-c2cc3c4c(oc3cc21)CC(c1cccc(C#N)c1-n1c2ccccc2c2cc(C#N)ccc21)C=C4.
What is the InChIKey of 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile?
The InChIKey is WQJATFDJUYMDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3O/c1-41(2)34-12-5-3-9-28(34)31-20-33-30-16-15-25(19-38(30)45-39(33)21-35(31)41)27-11-7-8-26(23-43)40(27)44-36-13-6-4-10-29(36)32-18-24(22-42)14-17-37(32)44/h3-18,20-21,25H,19H2,1-2H3.
What are the key properties of 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile?
9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile has a molecular weight of 577.69 g/mol, XLogP of 9.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-cyano-6-(7,7-dimethyl-3,4-dihydrofluoreno[2,3-b][1]benzofuran-3-yl)phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 126582535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).