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

C40H26N2O3 — CID 121443232

IUPAC9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile
SMILESCC1(C)Oc2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2-c2cc(-c3ccc4c(c3)oc3ccccc34)ccc2O1
InChIInChI=1S/C40H26N2O3/c1-40(2)44-37-18-13-25(26-12-15-30-29-8-4-6-10-36(29)43-38(30)21-26)20-33(37)31-16-14-27(22-39(31)45-40)42-34-9-5-3-7-28(34)32-19-24(23-41)11-17-35(32)42/h3-22H,1-2H3
InChIKeyQNFMBUOKKLJLRU-UHFFFAOYSA-N
MW582.66 g/mol
LogP10.40
Rot. Bonds2

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

9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile (PubChem CID 121443232) has the molecular formula C40H26N2O3 and a molecular weight of 582.66 g/mol. Its IUPAC name is 9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile
PubChem CID121443232
Molecular FormulaC40H26N2O3
Molecular Weight582.66 g/mol
Exact Mass582.19
IUPAC Name9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile
SMILESCC1(C)Oc2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2-c2cc(-c3ccc4c(c3)oc3ccccc34)ccc2O1
InChIInChI=1S/C40H26N2O3/c1-40(2)44-37-18-13-25(26-12-15-30-29-8-4-6-10-36(29)43-38(30)21-26)20-33(37)31-16-14-27(22-39(31)45-40)42-34-9-5-3-7-28(34)32-19-24(23-41)11-17-35(32)42/h3-22H,1-2H3
InChIKeyQNFMBUOKKLJLRU-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

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Related Compounds

9-(10-dibenzofuran-4-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)carbazole-3-carbonitrile
CID 121443230
9-(10-dibenzofuran-3-yl-5,7-dihydrobenzo[d][2]benzoxepin-2-yl)carbazole-3-carbonitrile
CID 121443096
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
9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)carbazole-3-carbonitrile
CID 121443034
4-[3-dibenzofuran-3-yl-9-methyl-6-(9-phenylcarbazol-3-yl)fluoren-9-yl]benzonitrile
CID 146339503
9-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 139303898
9-[8-(3-cyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 118386470
9-(8-carbazol-9-yldibenzofuran-2-yl)carbazole-3,6-dicarbonitrile
CID 118396755
9-(10-dibenzofuran-2-yl-6-phenyl-5,7-dihydrobenzo[d][2]benzazepin-2-yl)carbazole-3-carbonitrile
CID 121443091
9-(10-carbazol-9-ylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile
CID 121443075
9-[8-[8-(2-cyanocarbazol-9-yl)dibenzofuran-2-yl]dibenzofuran-2-yl]carbazole-2-carbonitrile
CID 118396690
4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-3-methylbenzonitrile
CID 122435784

Frequently Asked Questions

What is the IUPAC name of 9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile?
The IUPAC name of 9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile (CID 121443232) is 9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile.
What is the SMILES notation for 9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile?
The canonical SMILES for 9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile is CC1(C)Oc2cc(-n3c4ccccc4c4cc(C#N)ccc43)ccc2-c2cc(-c3ccc4c(c3)oc3ccccc34)ccc2O1.
What is the InChIKey of 9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile?
The InChIKey is QNFMBUOKKLJLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2O3/c1-40(2)44-37-18-13-25(26-12-15-30-29-8-4-6-10-36(29)43-38(30)21-26)20-33(37)31-16-14-27(22-39(31)45-40)42-34-9-5-3-7-28(34)32-19-24(23-41)11-17-35(32)42/h3-22H,1-2H3.
What are the key properties of 9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile?
9-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-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-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile is sourced from PubChem (CID 121443232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).