8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole

C36H22N4S — CID 163737233

IUPAC8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c5sc(-c6ccccc6)nc5c5ccccc5c34)n2)cc1
InChIInChI=1S/C36H22N4S/c1-4-13-23(14-5-1)33-38-34(24-15-6-2-7-16-24)40-35(39-33)29-22-12-21-28-30(29)26-19-10-11-20-27(26)31-32(28)41-36(37-31)25-17-8-3-9-18-25/h1-22H
InChIKeyLEQUFWCMXCDAAR-UHFFFAOYSA-N
MW542.67 g/mol
LogP9.46
Rot. Bonds4

About 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole

8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole (PubChem CID 163737233) has the molecular formula C36H22N4S and a molecular weight of 542.67 g/mol. Its IUPAC name is 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole.

Molecular Properties

Compound Name8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole
PubChem CID163737233
Molecular FormulaC36H22N4S
Molecular Weight542.67 g/mol
Exact Mass542.16
IUPAC Name8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c5sc(-c6ccccc6)nc5c5ccccc5c34)n2)cc1
InChIInChI=1S/C36H22N4S/c1-4-13-23(14-5-1)33-38-34(24-15-6-2-7-16-24)40-35(39-33)29-22-12-21-28-30(29)26-19-10-11-20-27(26)31-32(28)41-36(37-31)25-17-8-3-9-18-25/h1-22H
InChIKeyLEQUFWCMXCDAAR-UHFFFAOYSA-N
XLogP9.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-2-phenyl-1,3-benzothiazole
CID 153310227
2-phenyl-5-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]thiazole
CID 163586048
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[1,2-e][1,3]benzothiazole
CID 126614324
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzothiazole
CID 156556062
2,4-diphenyl-6-(4-triphenylen-1-ylnaphthalen-1-yl)-1,3,5-triazine
CID 155451025
4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171455335
2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole;2-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]phenyl]-1,3-benzothiazole
CID 159333443
4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-1,3-benzothiazole
CID 148856781
2-phenyl-4-propan-2-yl-6-triphenylen-1-yl-1,3,5-triazine
CID 165149803
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309320
2-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153309486
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127

Frequently Asked Questions

What is the IUPAC name of 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole?
The IUPAC name of 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole (CID 163737233) is 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole.
What is the SMILES notation for 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole?
The canonical SMILES for 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c5sc(-c6ccccc6)nc5c5ccccc5c34)n2)cc1.
What is the InChIKey of 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole?
The InChIKey is LEQUFWCMXCDAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4S/c1-4-13-23(14-5-1)33-38-34(24-15-6-2-7-16-24)40-35(39-33)29-22-12-21-28-30(29)26-19-10-11-20-27(26)31-32(28)41-36(37-31)25-17-8-3-9-18-25/h1-22H.
What are the key properties of 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole?
8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole has a molecular weight of 542.67 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[9,10-d][1,3]thiazole is sourced from PubChem (CID 163737233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).