9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile

C41H29N3O — CID 139565936

IUPAC9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1ccc(-c2c(C#N)cccc2N2C4=C(CCC=C4)C4C=C(C#N)C=CC42)cc13
InChIInChI=1S/C41H29N3O/c1-41(2)33-11-5-3-9-27(33)29-20-32-31-19-25(15-17-38(31)45-39(32)21-34(29)41)40-26(23-43)8-7-13-37(40)44-35-12-6-4-10-28(35)30-18-24(22-42)14-16-36(30)44/h3,5-9,11-21,30,36H,4,10H2,1-2H3
InChIKeyLRLJGWRNNMYOGI-UHFFFAOYSA-N
MW579.70 g/mol
LogP9.86
Rot. Bonds2

About 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile

9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile (PubChem CID 139565936) has the molecular formula C41H29N3O and a molecular weight of 579.70 g/mol. Its IUPAC name is 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile
PubChem CID139565936
Molecular FormulaC41H29N3O
Molecular Weight579.70 g/mol
Exact Mass579.23
IUPAC Name9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1ccc(-c2c(C#N)cccc2N2C4=C(CCC=C4)C4C=C(C#N)C=CC42)cc13
InChIInChI=1S/C41H29N3O/c1-41(2)33-11-5-3-9-27(33)29-20-32-31-19-25(15-17-38(31)45-39(32)21-34(29)41)40-26(23-43)8-7-13-37(40)44-35-12-6-4-10-28(35)30-18-24(22-42)14-16-36(30)44/h3,5-9,11-21,30,36H,4,10H2,1-2H3
InChIKeyLRLJGWRNNMYOGI-UHFFFAOYSA-N
XLogP9.86
TPSA63.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile
CID 126596377
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]carbazole-3-carbonitrile
CID 126582541
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)phenyl]-1-methyl-1,2-dihydrocarbazole-3-carbonitrile
CID 126596367
3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile
CID 139565921
2-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 140907263
2-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907338
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 140907327
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 122427406
2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134218029
9-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-(3,5-diphenylphenyl)-6-phenylcarbazole
CID 146647790
3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-isocyanophenyl]-3-isocyanocarbazole;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
CID 158973456
2-(9,9-dimethylfluoren-2-yl)dibenzofuran
CID 122548566

Frequently Asked Questions

What is the IUPAC name of 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile?
The IUPAC name of 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile (CID 139565936) is 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile.
What is the SMILES notation for 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile?
The canonical SMILES for 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)oc1ccc(-c2c(C#N)cccc2N2C4=C(CCC=C4)C4C=C(C#N)C=CC42)cc13.
What is the InChIKey of 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile?
The InChIKey is LRLJGWRNNMYOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H29N3O/c1-41(2)33-11-5-3-9-27(33)29-20-32-31-19-25(15-17-38(31)45-39(32)21-34(29)41)40-26(23-43)8-7-13-37(40)44-35-12-6-4-10-28(35)30-18-24(22-42)14-16-36(30)44/h3,5-9,11-21,30,36H,4,10H2,1-2H3.
What are the key properties of 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile?
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile has a molecular weight of 579.70 g/mol, XLogP of 9.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile is sourced from PubChem (CID 139565936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).