2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile

C37H22N2S2 — CID 126596242

IUPAC2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2C=Cc4c(sc5ccccc45)C2S3)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C37H22N2S2/c38-21-23-8-7-12-24(35(23)39-31-13-4-1-9-25(31)26-10-2-5-14-32(26)39)22-16-19-34-30(20-22)29-18-17-28-27-11-3-6-15-33(27)40-36(28)37(29)41-34/h1-20,29,37H
InChIKeyABCGWWBQMLVUKN-UHFFFAOYSA-N
MW558.73 g/mol
LogP10.49
Rot. Bonds2

About 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile

2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile (PubChem CID 126596242) has the molecular formula C37H22N2S2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile
PubChem CID126596242
Molecular FormulaC37H22N2S2
Molecular Weight558.73 g/mol
Exact Mass558.12
IUPAC Name2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2C=Cc4c(sc5ccccc45)C2S3)c1-n1c2ccccc2c2ccccc21
InChIInChI=1S/C37H22N2S2/c38-21-23-8-7-12-24(35(23)39-31-13-4-1-9-25(31)26-10-2-5-14-32(26)39)22-16-19-34-30(20-22)29-18-17-28-27-11-3-6-15-33(27)40-36(28)37(29)41-34/h1-20,29,37H
InChIKeyABCGWWBQMLVUKN-UHFFFAOYSA-N
XLogP10.49
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile with MolForge

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Related Compounds

2-carbazol-9-yl-3-[16-(2-cyanophenyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-6-yl]benzonitrile
CID 126582442
9-[2-cyano-6-(8-cyanodibenzothiophen-2-yl)phenyl]carbazole-3-carbonitrile
CID 122575971
2-carbazol-9-yl-3-[18-(3-cyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
CID 126582418
2-carbazol-9-yl-3-[3-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]benzonitrile
CID 167336323
2-carbazol-9-yl-3-[8-(4,6-diphenyl-2-pyridinyl)dibenzothiophen-2-yl]benzonitrile
CID 122575973
2-carbazol-9-yl-3-[4-(4-carbazol-9-yl-3-cyanophenyl)phenyl]benzonitrile
CID 155080383
2-carbazol-9-yl-3-[18-(4-isocyanophenyl)-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl]benzonitrile
CID 153462821
2-carbazol-9-yl-3-[4-(3-carbazol-9-ylphenyl)phenyl]benzonitrile
CID 155079640
2-carbazol-9-yl-3-(4-cyano-3-dibenzothiophen-2-ylphenyl)benzonitrile;3-(2-carbazol-9-ylphenyl)-5-dibenzothiophen-2-ylbenzonitrile;4-(2-carbazol-9-ylphenyl)-2-dibenzothiophen-2-ylbenzonitrile
CID 163585093
2-([1]benzothiolo[3,2-c]carbazol-5-yl)-3-(2-carbazol-9-yl-3-cyanophenyl)benzonitrile
CID 129300211
2-carbazol-9-yl-3-(3-cyano-4-dibenzothiophen-2-ylphenyl)benzonitrile;2-carbazol-9-yl-3-(4-dibenzothiophen-2-ylphenyl)benzonitrile;5-(2-carbazol-9-ylphenyl)-2-dibenzothiophen-2-ylbenzonitrile;9-[2-cyano-6-(4-dibenzothiophen-2-ylphenyl)phenyl]carbazole-3-carbonitrile
CID 158583627
2-(3-aminocarbazol-9-yl)-3-(5-phenyl-[1]benzothiolo[2,3-g]carbazol-3-yl)benzonitrile
CID 126582573

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile?
The IUPAC name of 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile (CID 126596242) is 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile?
The canonical SMILES for 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C2C=Cc4c(sc5ccccc45)C2S3)c1-n1c2ccccc2c2ccccc21.
What is the InChIKey of 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile?
The InChIKey is ABCGWWBQMLVUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N2S2/c38-21-23-8-7-12-24(35(23)39-31-13-4-1-9-25(31)26-10-2-5-14-32(26)39)22-16-19-34-30(20-22)29-18-17-28-27-11-3-6-15-33(27)40-36(28)37(29)41-34/h1-20,29,37H.
What are the key properties of 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile?
2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile has a molecular weight of 558.73 g/mol, XLogP of 10.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-3-(3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),4(9),5,7,11,14,16,18-octaen-7-yl)benzonitrile is sourced from PubChem (CID 126596242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).