9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile

C41H25N3O — CID 153462903

IUPAC9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1-c1cccc2c1oc1c3c(ccc12)C(C)(C)c1ccccc1-3
InChIInChI=1S/C41H25N3O/c1-41(2)31-14-6-4-11-28(31)37-32(41)20-19-27-26-12-8-13-29(39(26)45-40(27)37)38-33(43-3)15-9-17-36(38)44-34-16-7-5-10-25(34)30-22-24(23-42)18-21-35(30)44/h4-22H,1-2H3
InChIKeyPTFXBAAVEXHUTM-UHFFFAOYSA-N
MW575.67 g/mol
LogP11.08
Rot. Bonds2

About 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile

9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile (PubChem CID 153462903) has the molecular formula C41H25N3O and a molecular weight of 575.67 g/mol. Its IUPAC name is 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
PubChem CID153462903
Molecular FormulaC41H25N3O
Molecular Weight575.67 g/mol
Exact Mass575.20
IUPAC Name9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1-c1cccc2c1oc1c3c(ccc12)C(C)(C)c1ccccc1-3
InChIInChI=1S/C41H25N3O/c1-41(2)31-14-6-4-11-28(31)37-32(41)20-19-27-26-12-8-13-29(39(26)45-40(27)37)38-33(43-3)15-9-17-36(38)44-34-16-7-5-10-25(34)30-22-24(23-42)18-21-35(30)44/h4-22H,1-2H3
InChIKeyPTFXBAAVEXHUTM-UHFFFAOYSA-N
XLogP11.08
TPSA46.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.67
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)benzonitrile
CID 126582543
9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
CID 153462882
9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-1-yl)-3-isocyanophenyl]carbazole
CID 153462812
9-[6-(5-isocyano-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-2-pyridinyl]carbazole-3-carbonitrile
CID 140823064
9-(6-carbazol-9-yldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 134337735
5-benzo[c]carbazol-7-yl-2-(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462649
9-[2-[3-[2-cyano-3-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604030
9-[4-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)phenyl]carbazole
CID 118099209
2-carbazol-9-yl-3-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;3-carbazol-9-yl-4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-4-isocyanophenyl]carbazole;9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-3-yl)-3-isocyanophenyl]-3-isocyanocarbazole
CID 161315918
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]carbazole-3-carbonitrile
CID 126582541
9-[3-cyano-2-[2-[4-(1-isocyanocarbazol-9-yl)phenyl]phenyl]phenyl]carbazole-3-carbonitrile
CID 155604423
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962

Frequently Asked Questions

What is the IUPAC name of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile (CID 153462903) is 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1-c1cccc2c1oc1c3c(ccc12)C(C)(C)c1ccccc1-3.
What is the InChIKey of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile?
The InChIKey is PTFXBAAVEXHUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O/c1-41(2)31-14-6-4-11-28(31)37-32(41)20-19-27-26-12-8-13-29(39(26)45-40(27)37)38-33(43-3)15-9-17-36(38)44-34-16-7-5-10-25(34)30-22-24(23-42)18-21-35(30)44/h4-22H,1-2H3.
What are the key properties of 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile?
9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile has a molecular weight of 575.67 g/mol, XLogP of 11.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153462903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).