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

C41H30N2O — CID 126596546

IUPAC3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1cc(-c2ccc(C#N)cc2N2c4ccccc4C4C=CC=CC42C)ccc13
InChIInChI=1S/C41H30N2O/c1-40(2)33-12-6-4-10-28(33)31-22-32-29-18-16-26(21-38(29)44-39(32)23-35(31)40)27-17-15-25(24-42)20-37(27)43-36-14-7-5-11-30(36)34-13-8-9-19-41(34,43)3/h4-23,34H,1-3H3
InChIKeyMZVMZYZSTIOQKN-UHFFFAOYSA-N
MW566.70 g/mol
LogP10.55
Rot. Bonds2

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

3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile (PubChem CID 126596546) has the molecular formula C41H30N2O and a molecular weight of 566.70 g/mol. Its IUPAC name is 3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile
PubChem CID126596546
Molecular FormulaC41H30N2O
Molecular Weight566.70 g/mol
Exact Mass566.24
IUPAC Name3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1cc(-c2ccc(C#N)cc2N2c4ccccc4C4C=CC=CC42C)ccc13
InChIInChI=1S/C41H30N2O/c1-40(2)33-12-6-4-10-28(33)31-22-32-29-18-16-26(21-38(29)44-39(32)23-35(31)40)27-17-15-25(24-42)20-37(27)43-36-14-7-5-11-30(36)34-13-8-9-19-41(34,43)3/h4-23,34H,1-3H3
InChIKeyMZVMZYZSTIOQKN-UHFFFAOYSA-N
XLogP10.55
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
2-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907338
1-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907201
4-[4-[7-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]fluoranthen-3-yl]benzonitrile
CID 165376188
9,19-bis(9,9-dimethylfluoren-3-yl)-12,12-dimethyl-16-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 146228022
4-[16-(4-cyanophenyl)-12,12,20,20-tetramethyl-2-heptacyclo[15.11.0.03,15.05,13.06,11.019,27.021,26]octacosa-1,3,5(13),6,8,10,14,16,18,21,23,25,27-tridecaenyl]benzonitrile
CID 89024618
7-(6-dibenzofuran-3-yl-2-spiro[cyclohexane-1,9'-fluorene]-2'-ylpyrimidin-4-yl)-9,9-dimethylfluorene-2-carbonitrile
CID 171440461
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
4-[3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)phenyl]-2,6-diphenylpyrimidine
CID 140907280
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)phenyl]-1-methyl-1,2-dihydrocarbazole-3-carbonitrile
CID 126596367
12,22-bis(9,9-dimethylfluoren-3-yl)-15,15-dimethyl-10,19-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.020,25]heptacosa-1(16),2(14),3(11),4,6,8,12,17,20(25),21,23,26-dodecaene
CID 146228025

Frequently Asked Questions

What is the IUPAC name of 3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile?
The IUPAC name of 3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile (CID 126596546) is 3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile.
What is the SMILES notation for 3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile?
The canonical SMILES for 3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)oc1cc(-c2ccc(C#N)cc2N2c4ccccc4C4C=CC=CC42C)ccc13.
What is the InChIKey of 3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile?
The InChIKey is MZVMZYZSTIOQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2O/c1-40(2)33-12-6-4-10-28(33)31-22-32-29-18-16-26(21-38(29)44-39(32)23-35(31)40)27-17-15-25(24-42)20-37(27)43-36-14-7-5-11-30(36)34-13-8-9-19-41(34,43)3/h4-23,34H,1-3H3.
What are the key properties of 3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile?
3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile has a molecular weight of 566.70 g/mol, XLogP of 10.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9a-methyl-4aH-carbazol-9-yl)-4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-3-yl)benzonitrile is sourced from PubChem (CID 126596546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).