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

C42H27N5S — CID 155068118

IUPAC2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1N1c2ccccc2C2Sc3ccccc3C21
InChIInChI=1S/C42H27N5S/c43-26-32-24-23-31(25-36(32)47-35-17-9-7-15-33(35)39-38(47)34-16-8-10-18-37(34)48-39)42-45-40(29-13-5-2-6-14-29)44-41(46-42)30-21-19-28(20-22-30)27-11-3-1-4-12-27/h1-25,38-39H
InChIKeyOWAJVXMAGHCCEA-UHFFFAOYSA-N
MW633.78 g/mol
LogP10.45
Rot. Bonds5

About 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

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 (PubChem CID 155068118) has the molecular formula C42H27N5S and a molecular weight of 633.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID155068118
Molecular FormulaC42H27N5S
Molecular Weight633.78 g/mol
Exact Mass633.20
IUPAC Name2-(4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-10-yl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1N1c2ccccc2C2Sc3ccccc3C21
InChIInChI=1S/C42H27N5S/c43-26-32-24-23-31(25-36(32)47-35-17-9-7-15-33(35)39-38(47)34-16-8-10-18-37(34)48-39)42-45-40(29-13-5-2-6-14-29)44-41(46-42)30-21-19-28(20-22-30)27-11-3-1-4-12-27/h1-25,38-39H
InChIKeyOWAJVXMAGHCCEA-UHFFFAOYSA-N
XLogP10.45
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 510.45
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)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 155068121
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-[3,6-bis(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134476269
2-ethenyl-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 155068000
2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134508036
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
2-[3-(4-cyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512928
5-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362219
2-[7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146362205
4-[3-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 146573167
7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2-carbonitrile
CID 146362213
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1N1c2ccccc2C2Sc3ccccc3C21.
What is the InChIKey of 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?
The InChIKey is OWAJVXMAGHCCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5S/c43-26-32-24-23-31(25-36(32)47-35-17-9-7-15-33(35)39-38(47)34-16-8-10-18-37(34)48-39)42-45-40(29-13-5-2-6-14-29)44-41(46-42)30-21-19-28(20-22-30)27-11-3-1-4-12-27/h1-25,38-39H.
What are the key properties of 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?
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 has a molecular weight of 633.78 g/mol, XLogP of 10.45, 5 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)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 155068118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).