3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile

C40H28N2O — CID 126596377

IUPAC3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1ccc(-c2c(C#N)cccc2N2c4ccccc4C4C=CC=CC42)cc13
InChIInChI=1S/C40H28N2O/c1-40(2)32-14-6-3-11-26(32)29-21-31-30-20-24(18-19-37(30)43-38(31)22-33(29)40)39-25(23-41)10-9-17-36(39)42-34-15-7-4-12-27(34)28-13-5-8-16-35(28)42/h3-22,27,34H,1-2H3
InChIKeyZYECASJNLVMJQR-UHFFFAOYSA-N
MW552.68 g/mol
LogP10.16
Rot. Bonds2

About 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile

3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile (PubChem CID 126596377) has the molecular formula C40H28N2O and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile
PubChem CID126596377
Molecular FormulaC40H28N2O
Molecular Weight552.68 g/mol
Exact Mass552.22
IUPAC Name3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1ccc(-c2c(C#N)cccc2N2c4ccccc4C4C=CC=CC42)cc13
InChIInChI=1S/C40H28N2O/c1-40(2)32-14-6-3-11-26(32)29-21-31-30-20-24(18-19-37(30)43-38(31)22-33(29)40)39-25(23-41)10-9-17-36(39)42-34-15-7-4-12-27(34)28-13-5-8-16-35(28)42/h3-22,27,34H,1-2H3
InChIKeyZYECASJNLVMJQR-UHFFFAOYSA-N
XLogP10.16
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4a,5,6,9a-tetrahydrocarbazole-3-carbonitrile
CID 139565936
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
2-[(9aR)-4a,9a-dihydrocarbazol-9-yl]-3-[18-(4-cyanophenyl)-12-methyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,15(20),16,18-octaen-5-yl]benzonitrile
CID 126596614
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
3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile
CID 126596546
2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 134218029
2-[4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 140907327
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)-9-naphthalen-2-ylcarbazole
CID 140907331
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

Frequently Asked Questions

What is the IUPAC name of 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile?
The IUPAC name of 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile (CID 126596377) is 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile.
What is the SMILES notation for 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile?
The canonical SMILES for 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)oc1ccc(-c2c(C#N)cccc2N2c4ccccc4C4C=CC=CC42)cc13.
What is the InChIKey of 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile?
The InChIKey is ZYECASJNLVMJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O/c1-40(2)32-14-6-3-11-26(32)29-21-31-30-20-24(18-19-37(30)43-38(31)22-33(29)40)39-25(23-41)10-9-17-36(39)42-34-15-7-4-12-27(34)28-13-5-8-16-35(28)42/h3-22,27,34H,1-2H3.
What are the key properties of 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile?
3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile has a molecular weight of 552.68 g/mol, XLogP of 10.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4a,9a-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)benzonitrile is sourced from PubChem (CID 126596377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).