2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole

C29H18N4S — CID 166134034

IUPAC2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole
SMILESc1ccc(-c2nnnc(-c3cc4ccc5sc6ccccc6c5c4[nH]3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H18N4S/c1-3-9-18(10-4-1)25-28(19-11-5-2-6-12-19)31-33-32-29(25)22-17-20-15-16-24-26(27(20)30-22)21-13-7-8-14-23(21)34-24/h1-17,30H
InChIKeyGWFWPINEFLQAML-UHFFFAOYSA-N
MW454.56 g/mol
LogP7.72
Rot. Bonds3

About 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole

2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole (PubChem CID 166134034) has the molecular formula C29H18N4S and a molecular weight of 454.56 g/mol. Its IUPAC name is 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole.

Molecular Properties

Compound Name2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole
PubChem CID166134034
Molecular FormulaC29H18N4S
Molecular Weight454.56 g/mol
Exact Mass454.13
IUPAC Name2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole
SMILESc1ccc(-c2nnnc(-c3cc4ccc5sc6ccccc6c5c4[nH]3)c2-c2ccccc2)cc1
InChIInChI=1S/C29H18N4S/c1-3-9-18(10-4-1)25-28(19-11-5-2-6-12-19)31-33-32-29(25)22-17-20-15-16-24-26(27(20)30-22)21-13-7-8-14-23(21)34-24/h1-17,30H
InChIKeyGWFWPINEFLQAML-UHFFFAOYSA-N
XLogP7.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.56
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-diphenyl-6-[2-(1-phenyldibenzothiophen-2-yl)phenyl]triazine
CID 166135108
4,5-diphenyl-6-[2-(2-phenylphenyl)dibenzothiophen-1-yl]triazine
CID 166133527
4-phenyl-5-(2-phenylphenyl)-6-[2-(2-phenylphenyl)dibenzothiophen-1-yl]triazine
CID 166134291
4-phenyl-5-(2-phenylphenyl)-6-[3-phenyl-2-(2-phenyldibenzothiophen-1-yl)phenyl]triazine
CID 166134551
4-[2-dibenzothiophen-1-yl-3-(2-phenylphenyl)phenyl]-5-phenyl-6-(2-phenylphenyl)triazine
CID 166133514
4-phenyl-5-(2-phenylphenyl)-6-[3-phenyl-2-[2-(2-phenylphenyl)dibenzothiophen-1-yl]phenyl]triazine
CID 172700237
4-phenyl-6-[2-phenyl-6-(2-phenyldibenzothiophen-1-yl)phenyl]-5-pyridin-2-yltriazine
CID 175803574
6-(10-phenylanthracen-9-yl)-9,17-dithiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),18,20,22-undecaene
CID 130212924
1H-[1]benzothiolo[2,3-g]indazole
CID 166069972
10-(3-dibenzothiophen-1-ylphenyl)-11H-benzo[a]carbazole
CID 142568734
4-[2-(2-dibenzofuran-1-ylphenyl)phenyl]-5,6-diphenyltriazine;4-[2-(2-dibenzothiophen-1-ylphenyl)phenyl]-5,6-diphenyltriazine;4,5-diphenyl-6-(1-phenyldibenzoselenophen-2-yl)triazine
CID 175594593
18-[4-(10-phenylanthracen-9-yl)phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19,22-undecaene
CID 130186238

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole?
The IUPAC name of 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole (CID 166134034) is 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole.
What is the SMILES notation for 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole?
The canonical SMILES for 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole is c1ccc(-c2nnnc(-c3cc4ccc5sc6ccccc6c5c4[nH]3)c2-c2ccccc2)cc1.
What is the InChIKey of 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole?
The InChIKey is GWFWPINEFLQAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N4S/c1-3-9-18(10-4-1)25-28(19-11-5-2-6-12-19)31-33-32-29(25)22-17-20-15-16-24-26(27(20)30-22)21-13-7-8-14-23(21)34-24/h1-17,30H.
What are the key properties of 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole?
2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole has a molecular weight of 454.56 g/mol, XLogP of 7.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-diphenyltriazin-4-yl)-1H-[1]benzothiolo[2,3-g]indole is sourced from PubChem (CID 166134034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).