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

C29H17N7S — CID 118245262

IUPAC4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ncc(-c4ncnc5c4sc4ccccc45)cn3)n2)cc1
InChIInChI=1S/C29H17N7S/c1-3-9-18(10-4-1)26-34-27(19-11-5-2-6-12-19)36-29(35-26)28-30-15-20(16-31-28)23-25-24(33-17-32-23)21-13-7-8-14-22(21)37-25/h1-17H
InChIKeyGJHQCXPBUCXJTD-UHFFFAOYSA-N
MW495.57 g/mol
LogP6.49
Rot. Bonds4

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

4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245262) has the molecular formula C29H17N7S and a molecular weight of 495.57 g/mol. Its IUPAC name is 4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245262
Molecular FormulaC29H17N7S
Molecular Weight495.57 g/mol
Exact Mass495.13
IUPAC Name4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ncc(-c4ncnc5c4sc4ccccc45)cn3)n2)cc1
InChIInChI=1S/C29H17N7S/c1-3-9-18(10-4-1)26-34-27(19-11-5-2-6-12-19)36-29(35-26)28-30-15-20(16-31-28)23-25-24(33-17-32-23)21-13-7-8-14-22(21)37-25/h1-17H
InChIKeyGJHQCXPBUCXJTD-UHFFFAOYSA-N
XLogP6.49
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245268
12-phenyl-6-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774814
2-[4-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210482
12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-naphthalen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 162774710
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163617819
4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 168746995
4-phenyl-2-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 155050497
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
7-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156632699
8-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-c]cinnoline;15-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-17-thia-2,9,12,14-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 160570984

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118245262) is 4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ncc(-c4ncnc5c4sc4ccccc45)cn3)n2)cc1.
What is the InChIKey of 4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GJHQCXPBUCXJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N7S/c1-3-9-18(10-4-1)26-34-27(19-11-5-2-6-12-19)36-29(35-26)28-30-15-20(16-31-28)23-25-24(33-17-32-23)21-13-7-8-14-22(21)37-25/h1-17H.
What are the key properties of 4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 495.57 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).