9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile

C40H26N2O3 — CID 121443230

IUPAC9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile
SMILESCC1(C)Oc2ccc(-c3cccc4c3oc3ccccc34)cc2-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2O1
InChIInChI=1S/C40H26N2O3/c1-40(2)44-37-18-15-25(27-10-7-11-30-29-9-4-6-13-36(29)43-39(27)30)21-32(37)33-22-26(16-19-38(33)45-40)42-34-12-5-3-8-28(34)31-20-24(23-41)14-17-35(31)42/h3-22H,1-2H3
InChIKeyOKJXMQWJMUKGGG-UHFFFAOYSA-N
MW582.66 g/mol
LogP10.40
Rot. Bonds2

About 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile

9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile (PubChem CID 121443230) has the molecular formula C40H26N2O3 and a molecular weight of 582.66 g/mol. Its IUPAC name is 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile
PubChem CID121443230
Molecular FormulaC40H26N2O3
Molecular Weight582.66 g/mol
Exact Mass582.19
IUPAC Name9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile
SMILESCC1(C)Oc2ccc(-c3cccc4c3oc3ccccc34)cc2-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2O1
InChIInChI=1S/C40H26N2O3/c1-40(2)44-37-18-15-25(27-10-7-11-30-29-9-4-6-13-36(29)43-39(27)30)21-32(37)33-22-26(16-19-38(33)45-40)42-34-12-5-3-8-28(34)31-20-24(23-41)14-17-35(31)42/h3-22H,1-2H3
InChIKeyOKJXMQWJMUKGGG-UHFFFAOYSA-N
XLogP10.40
TPSA60.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.66
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile with MolForge

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Related Compounds

9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile
CID 121443232
9-[5-(3-dibenzofuran-4-ylcarbazol-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 139303936
9-[4-[4-(3-dibenzofuran-4-yl-6-isocyanocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]carbazole-3-carbonitrile
CID 140850505
7-dibenzofuran-4-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580279
3-[3-[4-(7-dibenzofuran-4-yl-9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]benzonitrile
CID 129087220
3-dibenzofuran-2-yl-10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine;3-dibenzofuran-2-yl-10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine;9-(3-dibenzofuran-2-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-10-yl)-3-isocyanocarbazole;3,10-di(dibenzofuran-2-yl)-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 160753548
7-dibenzofuran-4-yl-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile
CID 126580289
3-dibenzofuran-4-yl-9-[3-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]carbazole
CID 71004884
3-[4-[4-(3-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 126580295
3-dibenzofuran-4-yl-9-(9-phenylcarbazol-3-yl)carbazole
CID 170132775
9-(10-dibenzofuran-3-yl-5,7-dihydrobenzo[d][2]benzoxepin-2-yl)carbazole-3-carbonitrile
CID 121443096
10-dibenzofuran-2-yl-2-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepine
CID 121441902

Frequently Asked Questions

What is the IUPAC name of 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile?
The IUPAC name of 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile (CID 121443230) is 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile.
What is the SMILES notation for 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile?
The canonical SMILES for 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile is CC1(C)Oc2ccc(-c3cccc4c3oc3ccccc34)cc2-c2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2O1.
What is the InChIKey of 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile?
The InChIKey is OKJXMQWJMUKGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O3/c1-40(2)44-37-18-15-25(27-10-7-11-30-29-9-4-6-13-36(29)43-39(27)30)21-32(37)33-22-26(16-19-38(33)45-40)42-34-12-5-3-8-28(34)31-20-24(23-41)14-17-35(31)42/h3-22H,1-2H3.
What are the key properties of 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile?
9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile has a molecular weight of 582.66 g/mol, XLogP of 10.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile is sourced from PubChem (CID 121443230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).