2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

C36H23N5S — CID 155068121

IUPAC2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1N1c2ccccc2C2Sc3ccccc3C21
InChIInChI=1S/C36H23N5S/c37-22-26-21-25(36-39-34(23-11-3-1-4-12-23)38-35(40-36)24-13-5-2-6-14-24)19-20-29(26)41-30-17-9-7-15-27(30)33-32(41)28-16-8-10-18-31(28)42-33/h1-21,32-33H
InChIKeyFFIJSKYSFSISRP-UHFFFAOYSA-N
MW557.68 g/mol
LogP8.78
Rot. Bonds4

About 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile

2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (PubChem CID 155068121) has the molecular formula C36H23N5S and a molecular weight of 557.68 g/mol. Its IUPAC name is 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
PubChem CID155068121
Molecular FormulaC36H23N5S
Molecular Weight557.68 g/mol
Exact Mass557.17
IUPAC Name2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1N1c2ccccc2C2Sc3ccccc3C21
InChIInChI=1S/C36H23N5S/c37-22-26-21-25(36-39-34(23-11-3-1-4-12-23)38-35(40-36)24-13-5-2-6-14-24)19-20-29(26)41-30-17-9-7-15-27(30)33-32(41)28-16-8-10-18-31(28)42-33/h1-21,32-33H
InChIKeyFFIJSKYSFSISRP-UHFFFAOYSA-N
XLogP8.78
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.68
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 155068118
22-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8-thia-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-2,4,6,9,11,13,16,18,20-nonaene
CID 171739955
2-[18,27-bis(2-cyanophenyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 177100785
2-(3',6'-dimethylspiro[acridine-9,9'-fluorene]-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 147345322
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-spiro[indeno[1,2-c]carbazole-12,9'-thioxanthene]-5-ylbenzonitrile
CID 154589682
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[2-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]benzonitrile
CID 170299760
5-[4-[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-3-cyanophenyl]pyrimidine-2-carbonitrile
CID 174343958
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213
17-(4,6-diphenyl-1,3,5-triazin-2-yl)pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11-dicarbonitrile
CID 168897040
2-[3-(4-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 167287105
5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(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 170444505
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468

Frequently Asked Questions

What is the IUPAC name of 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The IUPAC name of 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile (CID 155068121) is 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile.
What is the SMILES notation for 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The canonical SMILES for 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1N1c2ccccc2C2Sc3ccccc3C21.
What is the InChIKey of 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
The InChIKey is FFIJSKYSFSISRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23N5S/c37-22-26-21-25(36-39-34(23-11-3-1-4-12-23)38-35(40-36)24-13-5-2-6-14-24)19-20-29(26)41-30-17-9-7-15-27(30)33-32(41)28-16-8-10-18-31(28)42-33/h1-21,32-33H.
What are the key properties of 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile?
2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile has a molecular weight of 557.68 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile is sourced from PubChem (CID 155068121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).