2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile

C53H55N3O — CID 163488259

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1c(n2-c2cc3oc4ccccc4c3c(C#N)c2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)C=CC(C(C)(C)C)C1
InChIInChI=1S/C53H55N3O/c1-50(2,3)31-17-21-41-36(25-31)37-26-32(51(4,5)6)18-22-42(37)55(41)45-29-47-48(35-15-13-14-16-46(35)57-47)40(30-54)49(45)56-43-23-19-33(52(7,8)9)27-38(43)39-28-34(53(10,11)12)20-24-44(39)56/h13-25,27-29,32H,26H2,1-12H3
InChIKeyCKKIYYXYHOQYOU-UHFFFAOYSA-N
MW750.04 g/mol
LogP14.62
Rot. Bonds2

About 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile

2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile (PubChem CID 163488259) has the molecular formula C53H55N3O and a molecular weight of 750.04 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile
PubChem CID163488259
Molecular FormulaC53H55N3O
Molecular Weight750.04 g/mol
Exact Mass749.43
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile
SMILESCC(C)(C)c1ccc2c(c1)c1c(n2-c2cc3oc4ccccc4c3c(C#N)c2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)C=CC(C(C)(C)C)C1
InChIInChI=1S/C53H55N3O/c1-50(2,3)31-17-21-41-36(25-31)37-26-32(51(4,5)6)18-22-42(37)55(41)45-29-47-48(35-15-13-14-16-46(35)57-47)40(30-54)49(45)56-43-23-19-33(52(7,8)9)27-38(43)39-28-34(53(10,11)12)20-24-44(39)56/h13-25,27-29,32H,26H2,1-12H3
InChIKeyCKKIYYXYHOQYOU-UHFFFAOYSA-N
XLogP14.62
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.04
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dicyclohexyl-4-(3,6-ditert-butylcarbazol-9-yl)-6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 139549970
3,5-di(carbazol-9-yl)-2,4,6-tris(3,6-ditert-butylcarbazol-9-yl)benzonitrile
CID 155797997
3,6-ditert-butyl-9-[1-(3,6-ditert-butylcarbazol-9-yl)-2-isocyanodibenzofuran-3-yl]carbazole
CID 155617335
3,6-ditert-butyl-9-[5-[[6-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)-3-pyridinyl]sulfonyl]-2-pyridinyl]carbazole
CID 153353478
3,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,2-dicarbonitrile
CID 167303716
3,5-bis(3-tert-butylcarbazol-9-yl)-2,4-di(carbazol-9-yl)-6-(1,2-dihydrocarbazol-9-yl)benzonitrile
CID 163657279
2,6-bis(3,6-ditert-butylcarbazol-9-yl)-3,5-bis(3,6-diphenylcarbazol-9-yl)benzonitrile
CID 168845283
2,4,6-tris(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)benzene-1,3-dicarbonitrile
CID 167303715
9-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3,6-diphenylcarbazole;9-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-phenylcarbazole;9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole;9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-phenylcarbazole;6-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-24-phenyl-15-thia-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene;3,6-ditert-butyl-9-[4-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3,4-dihydrocarbazole;3,6-ditert-butyl-9-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole;ethane
CID 158240659
5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-(3,6-ditert-butylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329198
5-[2-cyano-4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-4-(18-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16-octaen-14-yl)benzene-1,2,3-tricarbonitrile
CID 164957029
2,3-bis(2-tert-butyl-[1]benzofuro[3,2-c]carbazol-5-yl)-5-isocyanobenzonitrile
CID 153462530

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile (CID 163488259) is 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile is CC(C)(C)c1ccc2c(c1)c1c(n2-c2cc3oc4ccccc4c3c(C#N)c2-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)C=CC(C(C)(C)C)C1.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile?
The InChIKey is CKKIYYXYHOQYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55N3O/c1-50(2,3)31-17-21-41-36(25-31)37-26-32(51(4,5)6)18-22-42(37)55(41)45-29-47-48(35-15-13-14-16-46(35)57-47)40(30-54)49(45)56-43-23-19-33(52(7,8)9)27-38(43)39-28-34(53(10,11)12)20-24-44(39)56/h13-25,27-29,32H,26H2,1-12H3.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile?
2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile has a molecular weight of 750.04 g/mol, XLogP of 14.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-3-(3,6-ditert-butyl-3,4-dihydrocarbazol-9-yl)dibenzofuran-1-carbonitrile is sourced from PubChem (CID 163488259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).