bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile

C156H92N10O11 — CID 159379525

IUPACbis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3cccc4oc5ccccc5c34)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3cccc4oc5ccccc5c34)cc1-2
InChIInChI=1S/C42H26N4O2.3C38H22N2O3/c43-23-27-9-13-40-37(17-27)35-7-1-2-8-39(35)46(40)34-11-12-36-38-21-28(10-14-41(38)47-26-48-42(36)22-34)31-18-32(29-5-3-15-44-24-29)20-33(19-31)30-6-4-16-45-25-30;2*1-39-24-14-17-33-30(20-24)27-7-2-4-10-32(27)40(33)25-15-16-28-31-19-23(13-18-34(31)41-22-42-37(28)21-25)26-9-6-12-36-38(26)29-8-3-5-11-35(29)43-36;1-39-25-12-15-34-30(20-25)27-6-2-4-8-33(27)40(34)26-13-14-29-31-18-23(10-16-35(31)41-22-42-38(29)21-26)24-11-17-37-32(19-24)28-7-3-5-9-36(28)43-37/h1-22,24-25H,26H2;3*2-21H,22H2
InChIKeyLKSOERVYEQEVLC-UHFFFAOYSA-N
MW2282.51 g/mol
LogP40.73
Rot. Bonds10

About bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile

bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile (PubChem CID 159379525) has the molecular formula C156H92N10O11 and a molecular weight of 2282.51 g/mol. Its IUPAC name is bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Namebis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile
PubChem CID159379525
Molecular FormulaC156H92N10O11
Molecular Weight2282.51 g/mol
Exact Mass2280.69
IUPAC Namebis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile
SMILESN#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3cccc4oc5ccccc5c34)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3cccc4oc5ccccc5c34)cc1-2
InChIInChI=1S/C42H26N4O2.3C38H22N2O3/c43-23-27-9-13-40-37(17-27)35-7-1-2-8-39(35)46(40)34-11-12-36-38-21-28(10-14-41(38)47-26-48-42(36)22-34)31-18-32(29-5-3-15-44-24-29)20-33(19-31)30-6-4-16-45-25-30;2*1-39-24-14-17-33-30(20-24)27-7-2-4-10-32(27)40(33)25-15-16-28-31-19-23(13-18-34(31)41-22-42-37(28)21-25)26-9-6-12-36-38(26)29-8-3-5-11-35(29)43-36;1-39-25-12-15-34-30(20-25)27-6-2-4-8-33(27)40(34)26-13-14-29-31-18-23(10-16-35(31)41-22-42-38(29)21-26)24-11-17-37-32(19-24)28-7-3-5-9-36(28)43-37/h1-22,24-25H,26H2;3*2-21H,22H2
InChIKeyLKSOERVYEQEVLC-UHFFFAOYSA-N
XLogP40.73
TPSA195.63 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002282.51
LogP ≤ 540.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile with MolForge

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Related Compounds

9-[8-(3-isocyanocarbazol-9-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile;3-(2-pyridin-2-ylphenyl)-9-[3-[3-(2-pyridin-2-ylphenyl)carbazol-9-yl]phenyl]carbazole
CID 159338990
9-(10-carbazol-9-ylbenzo[d][1,3]benzodioxepin-3-yl)carbazole-3-carbonitrile
CID 121443075
bis(9-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-3-isocyanocarbazole
CID 160534888
9-[4-[4-(3-dibenzofuran-4-yl-6-isocyanocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]carbazole-3-carbonitrile
CID 140850505
9-[3-[3-(9-isocyano-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822721
9-[3-(3-dibenzofuran-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 139303898
6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 177077363
9-[4-[3-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 155603738
3-pyridin-3-yl-9-(8-pyridin-3-yldibenzofuran-2-yl)carbazole
CID 163439035
4-(10-dibenzofuran-4-yl-5,7-dihydrobenzo[d][2]benzothiepin-3-yl)-2,6-diphenylpyridine;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]carbazole;9-[3-(2,6-diphenyl-4-pyridinyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-3-isocyanocarbazole;4-[3-(3,5-dipyridin-3-ylphenyl)-5,7-dihydrobenzo[d][2]benzothiepin-10-yl]-2,6-diphenylpyridine
CID 158170779
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
9-[3-[2-[3-(3-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3,6-dicarbonitrile
CID 157137099

Frequently Asked Questions

What is the IUPAC name of bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile?
The IUPAC name of bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile (CID 159379525) is bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile.
What is the SMILES notation for bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile?
The canonical SMILES for bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3cc(-c4cccnc4)cc(-c4cccnc4)c3)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3ccc4oc5ccccc5c4c3)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3cccc4oc5ccccc5c34)cc1-2.[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)OCOc1ccc(-c3cccc4oc5ccccc5c34)cc1-2.
What is the InChIKey of bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile?
The InChIKey is LKSOERVYEQEVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N4O2.3C38H22N2O3/c43-23-27-9-13-40-37(17-27)35-7-1-2-8-39(35)46(40)34-11-12-36-38-21-28(10-14-41(38)47-26-48-42(36)22-34)31-18-32(29-5-3-15-44-24-29)20-33(19-31)30-6-4-16-45-25-30;2*1-39-24-14-17-33-30(20-24)27-7-2-4-10-32(27)40(33)25-15-16-28-31-19-23(13-18-34(31)41-22-42-37(28)21-25)26-9-6-12-36-38(26)29-8-3-5-11-35(29)43-36;1-39-25-12-15-34-30(20-25)27-6-2-4-8-33(27)40(34)26-13-14-29-31-18-23(10-16-35(31)41-22-42-38(29)21-26)24-11-17-37-32(19-24)28-7-3-5-9-36(28)43-37/h1-22,24-25H,26H2;3*2-21H,22H2.
What are the key properties of bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile?
bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile has a molecular weight of 2282.51 g/mol, XLogP of 40.73, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-(10-dibenzofuran-1-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole);9-(10-dibenzofuran-2-ylbenzo[d][1,3]benzodioxepin-3-yl)-3-isocyanocarbazole;9-[10-(3,5-dipyridin-3-ylphenyl)benzo[d][1,3]benzodioxepin-3-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 159379525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).