6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile

C50H28N4O — CID 177077363

IUPAC6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(-n5c6ccc(C#N)cc6c6cc(-c7ccc8c(c7)c7cc([N+]#[C-])ccc7n8-c7ccccc7)ccc65)cc4c23)c([2H])c1[2H]
InChIInChI=1S/C50H28N4O/c1-52-35-18-23-47-42(28-35)41-27-34(16-21-45(41)53(47)36-11-6-3-7-12-36)33-17-22-46-40(26-33)39-25-31(30-51)15-20-44(39)54(46)37-19-24-48-43(29-37)50-38(13-8-14-49(50)55-48)32-9-4-2-5-10-32/h2-29H/i2D,4D,5D,9D,10D
InChIKeyDWNLZUBBEMTZML-ONXRJODMSA-N
MW705.83 g/mol
LogP13.54
Rot. Bonds4

About 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile

6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile (PubChem CID 177077363) has the molecular formula C50H28N4O and a molecular weight of 705.83 g/mol. Its IUPAC name is 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile
PubChem CID177077363
Molecular FormulaC50H28N4O
Molecular Weight705.83 g/mol
Exact Mass705.26
IUPAC Name6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(-n5c6ccc(C#N)cc6c6cc(-c7ccc8c(c7)c7cc([N+]#[C-])ccc7n8-c7ccccc7)ccc65)cc4c23)c([2H])c1[2H]
InChIInChI=1S/C50H28N4O/c1-52-35-18-23-47-42(28-35)41-27-34(16-21-45(41)53(47)36-11-6-3-7-12-36)33-17-22-46-40(26-33)39-25-31(30-51)15-20-44(39)54(46)37-19-24-48-43(29-37)50-38(13-8-14-49(50)55-48)32-9-4-2-5-10-32/h2-29H/i2D,4D,5D,9D,10D
InChIKeyDWNLZUBBEMTZML-ONXRJODMSA-N
XLogP13.54
TPSA51.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.83
LogP ≤ 513.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-6-[7-fluoro-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazol-3-yl]-9-phenylcarbazole
CID 177077466
6-isocyano-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazole-3-carbonitrile
CID 123627774
9-[3-[3-(9-isocyano-[1]benzofuro[3,2-a]carbazol-12-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822721
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
2-[3-[3-[9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazol-3-yl]carbazol-9-yl]phenyl]-N-phenylaniline
CID 177077305
2-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;3-carbazol-9-yl-6-isocyano-9-triphenylen-2-ylcarbazole;6-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile;7-(9-phenylcarbazol-3-yl)-9-triphenylen-2-ylcarbazole-3-carbonitrile
CID 162155580
3-(9-dibenzofuran-4-ylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole
CID 177077333
9-[8-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)dibenzofuran-2-yl]carbazole-3-carbonitrile
CID 140822958
8-(6,9-diphenylcarbazol-3-yl)dibenzofuran-2-carbonitrile
CID 135136147
4-[9-(6-isocyanophenanthren-3-yl)carbazol-3-yl]-9-phenylcarbazole;6-[3-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-2-carbonitrile;7-[3-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-2-carbonitrile;7-[3-(9-phenylcarbazol-4-yl)carbazol-9-yl]phenanthrene-3-carbonitrile
CID 162198701
3-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)dibenzofuran-2-yl]carbazole
CID 177077416
9-[8-(3-cyano-6-isocyanocarbazol-9-yl)dibenzofuran-2-yl]-6-methylcarbazole-3-carbonitrile
CID 162022797

Frequently Asked Questions

What is the IUPAC name of 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile?
The IUPAC name of 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile (CID 177077363) is 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile.
What is the SMILES notation for 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile?
The canonical SMILES for 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile is [2H]c1c([2H])c([2H])c(-c2cccc3oc4ccc(-n5c6ccc(C#N)cc6c6cc(-c7ccc8c(c7)c7cc([N+]#[C-])ccc7n8-c7ccccc7)ccc65)cc4c23)c([2H])c1[2H].
What is the InChIKey of 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile?
The InChIKey is DWNLZUBBEMTZML-ONXRJODMSA-N. The full InChI is InChI=1S/C50H28N4O/c1-52-35-18-23-47-42(28-35)41-27-34(16-21-45(41)53(47)36-11-6-3-7-12-36)33-17-22-46-40(26-33)39-25-31(30-51)15-20-44(39)54(46)37-19-24-48-43(29-37)50-38(13-8-14-49(50)55-48)32-9-4-2-5-10-32/h2-29H/i2D,4D,5D,9D,10D.
What are the key properties of 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile?
6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile has a molecular weight of 705.83 g/mol, XLogP of 13.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-isocyano-9-phenylcarbazol-3-yl)-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 177077363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).