9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile

C38H19N3OS — CID 159092725

IUPAC9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc3sc4ccccc4c23)c2c1oc1c(-n3c4ccccc4c4ccc(C#N)cc43)cccc12
InChIInChI=1S/C38H19N3OS/c1-40-29-19-18-26(25-10-7-15-34-35(25)27-9-3-5-14-33(27)43-34)36-28-11-6-13-31(37(28)42-38(29)36)41-30-12-4-2-8-23(30)24-17-16-22(21-39)20-32(24)41/h2-20H
InChIKeyAFKFRJNRGWLNKY-UHFFFAOYSA-N
MW565.66 g/mol
LogP11.14
Rot. Bonds2

About 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile

9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile (PubChem CID 159092725) has the molecular formula C38H19N3OS and a molecular weight of 565.66 g/mol. Its IUPAC name is 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile.

Molecular Properties

Compound Name9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile
PubChem CID159092725
Molecular FormulaC38H19N3OS
Molecular Weight565.66 g/mol
Exact Mass565.12
IUPAC Name9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile
SMILES[C-]#[N+]c1ccc(-c2cccc3sc4ccccc4c23)c2c1oc1c(-n3c4ccccc4c4ccc(C#N)cc43)cccc12
InChIInChI=1S/C38H19N3OS/c1-40-29-19-18-26(25-10-7-15-34-35(25)27-9-3-5-14-33(27)43-34)36-28-11-6-13-31(37(28)42-38(29)36)41-30-12-4-2-8-23(30)24-17-16-22(21-39)20-32(24)41/h2-20H
InChIKeyAFKFRJNRGWLNKY-UHFFFAOYSA-N
XLogP11.14
TPSA46.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 511.14
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

9-(8-dibenzothiophen-1-yl-6-isocyanodibenzothiophen-4-yl)carbazole-2-carbonitrile
CID 158000843
9-(8-dibenzothiophen-2-yl-6-phenyldibenzofuran-4-yl)carbazole-2-carbonitrile
CID 147995432
9-(9-dibenzothiophen-3-yldibenzothiophen-4-yl)carbazole-2-carbonitrile
CID 153168563
9-(9-dibenzothiophen-1-yldibenzofuran-4-yl)carbazole-2-carbonitrile;9-(9-dibenzothiophen-2-yldibenzofuran-4-yl)carbazole-2-carbonitrile;9-(9-dibenzothiophen-3-yldibenzofuran-4-yl)carbazole-2-carbonitrile;9-(9-dibenzothiophen-4-yldibenzofuran-4-yl)-3,6-dimethylcarbazole
CID 160666840
9-[2-[2-(18-isocyano-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-14-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 140822859
9-(9-dibenzofuran-1-yl-6-phenyldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 147906665
9-(6-cyano-8-dibenzothiophen-2-yldibenzofuran-4-yl)carbazole-2-carbonitrile
CID 146810331
6-carbazol-9-yl-1-dibenzothiophen-2-yldibenzofuran-4-carbonitrile
CID 147072879
9-[2-[2-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 140822705
9-(6-carbazol-9-yldibenzofuran-4-yl)carbazole-3-carbonitrile
CID 134337735
9-(9-dibenzofuran-4-yldibenzothiophen-4-yl)carbazole-3-carbonitrile
CID 153204329
1-dibenzothiophen-4-yl-6-(3-phenylcarbazol-9-yl)dibenzofuran-4-carbonitrile
CID 147581589

Frequently Asked Questions

What is the IUPAC name of 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile?
The IUPAC name of 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile (CID 159092725) is 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile.
What is the SMILES notation for 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile?
The canonical SMILES for 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile is [C-]#[N+]c1ccc(-c2cccc3sc4ccccc4c23)c2c1oc1c(-n3c4ccccc4c4ccc(C#N)cc43)cccc12.
What is the InChIKey of 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile?
The InChIKey is AFKFRJNRGWLNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3OS/c1-40-29-19-18-26(25-10-7-15-34-35(25)27-9-3-5-14-33(27)43-34)36-28-11-6-13-31(37(28)42-38(29)36)41-30-12-4-2-8-23(30)24-17-16-22(21-39)20-32(24)41/h2-20H.
What are the key properties of 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile?
9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile has a molecular weight of 565.66 g/mol, XLogP of 11.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-dibenzothiophen-1-yl-6-isocyanodibenzofuran-4-yl)carbazole-2-carbonitrile is sourced from PubChem (CID 159092725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).