6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C37H23N5S — CID 118245400

IUPAC6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5sc5cncnc56)c4)n3)cc2)cc1
InChIInChI=1S/C37H23N5S/c1-3-9-24(10-4-1)25-17-19-27(20-18-25)36-40-35(26-11-5-2-6-12-26)41-37(42-36)29-14-7-13-28(21-29)30-15-8-16-31-33-32(43-34(30)31)22-38-23-39-33/h1-23H
InChIKeyYOXHFGDNDXWSNU-UHFFFAOYSA-N
MW569.69 g/mol
LogP9.36
Rot. Bonds5

About 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine

6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245400) has the molecular formula C37H23N5S and a molecular weight of 569.69 g/mol. Its IUPAC name is 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245400
Molecular FormulaC37H23N5S
Molecular Weight569.69 g/mol
Exact Mass569.17
IUPAC Name6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5sc5cncnc56)c4)n3)cc2)cc1
InChIInChI=1S/C37H23N5S/c1-3-9-24(10-4-1)25-17-19-27(20-18-25)36-40-35(26-11-5-2-6-12-26)41-37(42-36)29-14-7-13-28(21-29)30-15-8-16-31-33-32(43-34(30)31)22-38-23-39-33/h1-23H
InChIKeyYOXHFGDNDXWSNU-UHFFFAOYSA-N
XLogP9.36
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245301
2-phenyl-4-(3-phenylphenyl)-6-[3-[6-(4-phenylphenyl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 118650922
2-(4-dibenzothiophen-4-ylphenyl)-4-(3-phenylphenyl)-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 168850283
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[3-[4-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425260
2,4-diphenyl-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 118650954
2-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164884877
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-[4-[3-(7,9-diphenyldibenzothiophen-4-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164838372
2-dibenzothiophen-4-yl-4-phenyl-6-[3-[4-(4-phenylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 147261190
2-[3-(8-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 122679618
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-[3-(9-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 170214084
2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170201940

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118245400) is 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5sc5cncnc56)c4)n3)cc2)cc1.
What is the InChIKey of 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is YOXHFGDNDXWSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5S/c1-3-9-24(10-4-1)25-17-19-27(20-18-25)36-40-35(26-11-5-2-6-12-26)41-37(42-36)29-14-7-13-28(21-29)30-15-8-16-31-33-32(43-34(30)31)22-38-23-39-33/h1-23H.
What are the key properties of 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 569.69 g/mol, XLogP of 9.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).