2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile

C45H23N5S — CID 140794297

IUPAC2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(C#N)c(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)cc2C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H23N5S/c1-48-36-16-10-15-32(44(36)49-37-17-6-2-11-29(37)30-12-3-7-18-38(30)49)35-23-28(26-47)40(24-27(35)25-46)50-39-19-8-4-13-31(39)33-21-22-42-43(45(33)50)34-14-5-9-20-41(34)51-42/h2-24H
InChIKeyYZCWZBSZCIEHBA-UHFFFAOYSA-N
MW665.78 g/mol
LogP12.21
Rot. Bonds3

About 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile

2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile (PubChem CID 140794297) has the molecular formula C45H23N5S and a molecular weight of 665.78 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile
PubChem CID140794297
Molecular FormulaC45H23N5S
Molecular Weight665.78 g/mol
Exact Mass665.17
IUPAC Name2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile
SMILES[C-]#[N+]c1cccc(-c2cc(C#N)c(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)cc2C#N)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C45H23N5S/c1-48-36-16-10-15-32(44(36)49-37-17-6-2-11-29(37)30-12-3-7-18-38(30)49)35-23-28(26-47)40(24-27(35)25-46)50-39-19-8-4-13-31(39)33-21-22-42-43(45(33)50)34-14-5-9-20-41(34)51-42/h2-24H
InChIKeyYZCWZBSZCIEHBA-UHFFFAOYSA-N
XLogP12.21
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-isocyano-2-(10-phenylbenzo[c]carbazol-7-yl)benzonitrile
CID 153462620
4-isocyano-2,5-bis(9-thia-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)benzonitrile
CID 153461967
5-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-cyanophenyl]-2-carbazol-9-ylbenzonitrile
CID 129290884
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4,5,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile
CID 156680165
2,5-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-4-isocyanobenzonitrile
CID 153462196
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-cyano-6-(trifluoromethyl)phenyl]benzonitrile
CID 137382179
2,5-bis(12-thia-23-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-23-yl)benzene-1,4-dicarbonitrile
CID 121328964
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-3-isocyanophenyl)phenyl]benzonitrile
CID 155603483
5-carbazol-9-yl-2-[2-isocyano-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzonitrile;5-carbazol-9-yl-2-[2-isocyano-4-(9-thia-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]benzonitrile
CID 163487766
2,5-bis(8-carbazol-9-yl-[1]benzothiolo[2,3-b]carbazol-7-yl)-4-isocyanobenzonitrile
CID 153462324
2,5-bis([1]benzothiolo[3,2-a]carbazol-12-yl)-4-[2-methyl-6-(trifluoromethyl)phenyl]benzonitrile
CID 160830906
12-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193517

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile (CID 140794297) is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile is [C-]#[N+]c1cccc(-c2cc(C#N)c(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)cc2C#N)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile?
The InChIKey is YZCWZBSZCIEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N5S/c1-48-36-16-10-15-32(44(36)49-37-17-6-2-11-29(37)30-12-3-7-18-38(30)49)35-23-28(26-47)40(24-27(35)25-46)50-39-19-8-4-13-31(39)33-21-22-42-43(45(33)50)34-14-5-9-20-41(34)51-42/h2-24H.
What are the key properties of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile?
2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile has a molecular weight of 665.78 g/mol, XLogP of 12.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(2-carbazol-9-yl-3-isocyanophenyl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 140794297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).