9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline

C41H25N5S — CID 152932695

IUPAC9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6nc7sc8ccccc8c7nc6c5)cc4)n3)cc2)cc1
InChIInChI=1S/C41H25N5S/c1-3-9-26(10-4-1)27-15-19-30(20-16-27)39-44-38(29-11-5-2-6-12-29)45-40(46-39)31-21-17-28(18-22-31)32-23-24-34-35(25-32)42-37-33-13-7-8-14-36(33)47-41(37)43-34/h1-25H
InChIKeyULGZCTAWENGHAJ-UHFFFAOYSA-N
MW619.75 g/mol
LogP10.52
Rot. Bonds5

About 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline

9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline (PubChem CID 152932695) has the molecular formula C41H25N5S and a molecular weight of 619.75 g/mol. Its IUPAC name is 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline.

Molecular Properties

Compound Name9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline
PubChem CID152932695
Molecular FormulaC41H25N5S
Molecular Weight619.75 g/mol
Exact Mass619.18
IUPAC Name9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6nc7sc8ccccc8c7nc6c5)cc4)n3)cc2)cc1
InChIInChI=1S/C41H25N5S/c1-3-9-26(10-4-1)27-15-19-30(20-16-27)39-44-38(29-11-5-2-6-12-29)45-40(46-39)31-21-17-28(18-22-31)32-23-24-34-35(25-32)42-37-33-13-7-8-14-36(33)47-41(37)43-34/h1-25H
InChIKeyULGZCTAWENGHAJ-UHFFFAOYSA-N
XLogP10.52
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline with MolForge

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Related Compounds

2,9-bis(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-b]quinoxaline
CID 134273564
11-[3-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-b]quinoline
CID 138661940
2,8-bis(3-dibenzothiophen-4-ylphenyl)-[1]benzothiolo[3,2-b]quinoxaline
CID 134273557
2-(3-dibenzothiophen-2-yl-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118650929
2-(4-dibenzothiophen-3-ylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850210
2-dibenzothiophen-2-yl-4-phenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 171597129
2-(7-dibenzothiophen-2-yldibenzothiophen-3-yl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377206
2-dibenzothiophen-3-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 156673310
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
3-phenyl-6-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 158533695
11-[2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-b]quinoline
CID 138661202
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline?
The IUPAC name of 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline (CID 152932695) is 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline.
What is the SMILES notation for 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline?
The canonical SMILES for 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc6nc7sc8ccccc8c7nc6c5)cc4)n3)cc2)cc1.
What is the InChIKey of 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline?
The InChIKey is ULGZCTAWENGHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5S/c1-3-9-26(10-4-1)27-15-19-30(20-16-27)39-44-38(29-11-5-2-6-12-29)45-40(46-39)31-21-17-28(18-22-31)32-23-24-34-35(25-32)42-37-33-13-7-8-14-36(33)47-41(37)43-34/h1-25H.
What are the key properties of 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline?
9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline has a molecular weight of 619.75 g/mol, XLogP of 10.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-b]quinoxaline is sourced from PubChem (CID 152932695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).