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

C30H18N6S — CID 118245268

IUPAC4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ncnc5c4sc4ccccc45)nc3)n2)cc1
InChIInChI=1S/C30H18N6S/c1-3-9-19(10-4-1)28-34-29(20-11-5-2-6-12-20)36-30(35-28)21-15-16-23(31-17-21)26-27-25(32-18-33-26)22-13-7-8-14-24(22)37-27/h1-18H
InChIKeyRQAAZWXWDIXHPS-UHFFFAOYSA-N
MW494.58 g/mol
LogP7.09
Rot. Bonds4

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

4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245268) has the molecular formula C30H18N6S and a molecular weight of 494.58 g/mol. Its IUPAC name is 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245268
Molecular FormulaC30H18N6S
Molecular Weight494.58 g/mol
Exact Mass494.13
IUPAC Name4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ncnc5c4sc4ccccc45)nc3)n2)cc1
InChIInChI=1S/C30H18N6S/c1-3-9-19(10-4-1)28-34-29(20-11-5-2-6-12-20)36-30(35-28)21-15-16-23(31-17-21)26-27-25(32-18-33-26)22-13-7-8-14-24(22)37-27/h1-18H
InChIKeyRQAAZWXWDIXHPS-UHFFFAOYSA-N
XLogP7.09
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245262
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
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-[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
6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245301
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
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
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
6-[5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-pyridinyl]phenanthridine
CID 176818956
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118245268) is 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ncnc5c4sc4ccccc45)nc3)n2)cc1.
What is the InChIKey of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RQAAZWXWDIXHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N6S/c1-3-9-19(10-4-1)28-34-29(20-11-5-2-6-12-20)36-30(35-28)21-15-16-23(31-17-21)26-27-25(32-18-33-26)22-13-7-8-14-24(22)37-27/h1-18H.
What are the key properties of 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine?
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 494.58 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).