9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile

C42H22N6O — CID 121443217

IUPAC9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)ccc1COC2
InChIInChI=1S/C42H22N6O/c43-19-25-1-9-39-35(13-25)36-14-26(20-44)2-10-40(36)47(39)31-7-5-29-23-49-24-30-6-8-32(18-34(30)33(29)17-31)48-41-11-3-27(21-45)15-37(41)38-16-28(22-46)4-12-42(38)48/h1-18H,23-24H2
InChIKeyNMGVBTWRMSXAIM-UHFFFAOYSA-N
MW626.68 g/mol
LogP9.06
Rot. Bonds2

About 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile

9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile (PubChem CID 121443217) has the molecular formula C42H22N6O and a molecular weight of 626.68 g/mol. Its IUPAC name is 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile.

Molecular Properties

Compound Name9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile
PubChem CID121443217
Molecular FormulaC42H22N6O
Molecular Weight626.68 g/mol
Exact Mass626.19
IUPAC Name9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile
SMILESN#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)ccc1COC2
InChIInChI=1S/C42H22N6O/c43-19-25-1-9-39-35(13-25)36-14-26(20-44)2-10-40(36)47(39)31-7-5-29-23-49-24-30-6-8-32(18-34(30)33(29)17-31)48-41-11-3-27(21-45)15-37(41)38-16-28(22-46)4-12-42(38)48/h1-18H,23-24H2
InChIKeyNMGVBTWRMSXAIM-UHFFFAOYSA-N
XLogP9.06
TPSA114.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-(10-dibenzofuran-3-yl-5,7-dihydrobenzo[d][2]benzoxepin-2-yl)carbazole-3-carbonitrile
CID 121443096
9-(10-carbazol-9-ylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile
CID 121443075
9-[10-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
CID 121443107
9-[10-(3,6-diisocyanocarbazol-9-yl)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-2-yl]carbazole-3-carbonitrile
CID 140727916
6-carbazol-9-yl-9-phenylcarbazole-3-carbonitrile
CID 134597724
9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)carbazole-3-carbonitrile
CID 121443034
9-[3-(3,5-diphenylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole-3-carbonitrile
CID 121443179
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-[9-[2-(4-cyanophenyl)phenyl]carbazol-3-yl]carbazole-3-carbonitrile
CID 164957038
9-(10-dibenzofuran-2-yl-6-phenyl-5,7-dihydrobenzo[d][2]benzazepin-2-yl)carbazole-3-carbonitrile
CID 121443091
4-[3,6-di(carbazol-9-yl)carbazol-9-yl]benzonitrile
CID 59399298

Frequently Asked Questions

What is the IUPAC name of 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile?
The IUPAC name of 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile (CID 121443217) is 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile.
What is the SMILES notation for 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile?
The canonical SMILES for 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile is N#Cc1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(c1)-c1cc(-n3c4ccc(C#N)cc4c4cc(C#N)ccc43)ccc1COC2.
What is the InChIKey of 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile?
The InChIKey is NMGVBTWRMSXAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N6O/c43-19-25-1-9-39-35(13-25)36-14-26(20-44)2-10-40(36)47(39)31-7-5-29-23-49-24-30-6-8-32(18-34(30)33(29)17-31)48-41-11-3-27(21-45)15-37(41)38-16-28(22-46)4-12-42(38)48/h1-18H,23-24H2.
What are the key properties of 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile?
9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile has a molecular weight of 626.68 g/mol, XLogP of 9.06, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(3,6-dicyanocarbazol-9-yl)-5,7-dihydrobenzo[d][2]benzoxepin-10-yl]carbazole-3,6-dicarbonitrile is sourced from PubChem (CID 121443217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).