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

C41H25N3O — CID 153462882

IUPAC9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1-c1cccc2oc3cc4c(cc3c12)-c1ccccc1C4(C)C
InChIInChI=1S/C41H25N3O/c1-41(2)31-13-6-4-10-25(31)28-21-30-38(22-32(28)41)45-37-17-8-12-27(39(30)37)40-33(43-3)14-9-16-36(40)44-34-15-7-5-11-26(34)29-20-24(23-42)18-19-35(29)44/h4-22H,1-2H3
InChIKeyYPRQSFRGTNZQMW-UHFFFAOYSA-N
MW575.67 g/mol
LogP11.08
Rot. Bonds2

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

9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile (PubChem CID 153462882) has the molecular formula C41H25N3O and a molecular weight of 575.67 g/mol. Its IUPAC name is 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile.

Molecular Properties

Compound Name9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
PubChem CID153462882
Molecular FormulaC41H25N3O
Molecular Weight575.67 g/mol
Exact Mass575.20
IUPAC Name9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
SMILES[C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1-c1cccc2oc3cc4c(cc3c12)-c1ccccc1C4(C)C
InChIInChI=1S/C41H25N3O/c1-41(2)31-13-6-4-10-25(31)28-21-30-38(22-32(28)41)45-37-17-8-12-27(39(30)37)40-33(43-3)14-9-16-36(40)44-34-15-7-5-11-26(34)29-20-24(23-42)18-19-35(29)44/h4-22H,1-2H3
InChIKeyYPRQSFRGTNZQMW-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

9-[2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile
CID 153462903
9-[3-cyano-2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)phenyl]carbazole-3-carbonitrile
CID 126582541
3-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-2-(3-isocyanocarbazol-9-yl)benzonitrile;4-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-(3-isocyanocarbazol-9-yl)benzonitrile;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-3-isocyanophenyl]-3-isocyanocarbazole;9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
CID 158973456
3-carbazol-9-yl-5-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462160
3-carbazol-9-yl-5-isocyano-4-(11,11,25,25-tetramethyl-15-azaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(27),2,4(12),5,7,9,13,16,18(26),19,21,23-dodecaen-15-yl)benzonitrile
CID 153462312
4-carbazol-9-yl-3-[5-cyano-2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)phenyl]benzonitrile
CID 129300013
2-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 140705041
9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140822776
9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-2-yl)-4-isocyanophenyl]-3-isocyanocarbazole
CID 153462820
9-[2-[2-(2-isocyano-[1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140823103
5-(10-carbazol-9-ylbenzo[c]carbazol-7-yl)-2-(2-carbazol-9-yl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)-4-isocyanobenzonitrile
CID 153462427
2-([1]benzofuro[3,2-b]carbazol-11-yl)-3-[2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-3-isocyanophenyl]benzonitrile
CID 140794030

Frequently Asked Questions

What is the IUPAC name of 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile?
The IUPAC name of 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile (CID 153462882) is 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile.
What is the SMILES notation for 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile?
The canonical SMILES for 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C#N)ccc32)c1-c1cccc2oc3cc4c(cc3c12)-c1ccccc1C4(C)C.
What is the InChIKey of 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile?
The InChIKey is YPRQSFRGTNZQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O/c1-41(2)31-13-6-4-10-25(31)28-21-30-38(22-32(28)41)45-37-17-8-12-27(39(30)37)40-33(43-3)14-9-16-36(40)44-34-15-7-5-11-26(34)29-20-24(23-42)18-19-35(29)44/h4-22H,1-2H3.
What are the key properties of 9-[2-(7,7-dimethylfluoreno[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile?
9-[2-(7,7-dimethylfluoreno[2,3-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[2,3-b][1]benzofuran-1-yl)-3-isocyanophenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 153462882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).