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

C30H18N6S — CID 118245301

IUPAC6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4cncnc45)cn3)n2)cc1
InChIInChI=1S/C30H18N6S/c1-3-8-19(9-4-1)28-34-29(20-10-5-2-6-11-20)36-30(35-28)24-15-14-21(16-32-24)22-12-7-13-23-26-25(37-27(22)23)17-31-18-33-26/h1-18H
InChIKeyJWEVRCPZHXJFCW-UHFFFAOYSA-N
MW494.58 g/mol
LogP7.09
Rot. Bonds4

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

6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118245301) has the molecular formula C30H18N6S and a molecular weight of 494.58 g/mol. Its IUPAC name is 6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118245301
Molecular FormulaC30H18N6S
Molecular Weight494.58 g/mol
Exact Mass494.13
IUPAC Name6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4cncnc45)cn3)n2)cc1
InChIInChI=1S/C30H18N6S/c1-3-8-19(9-4-1)28-34-29(20-10-5-2-6-11-20)36-30(35-28)24-15-14-21(16-32-24)22-12-7-13-23-26-25(37-27(22)23)17-31-18-33-26/h1-18H
InChIKeyJWEVRCPZHXJFCW-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

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

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Related Compounds

6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245400
20-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-thia-6,8,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
CID 138639339
4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118245268
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2,4-diphenyl-6-[4-[6-[3-(6-phenyl-3-pyridinyl)-5-pyridin-3-ylphenyl]dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 171761000
2-[9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 155328889
2-[4-[6-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine;2-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 160642512
2-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]quinoline
CID 163580996
2-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 142425247
2-(4-dibenzothiophen-4-ylphenyl)-4-(9-naphthalen-1-yl-9-phenylfluoren-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(5-dibenzothiophen-4-yl-2-pyridinyl)-4-(9,9-diphenylfluoren-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(6-dibenzothiophen-4-yl-3-pyridinyl)-4-(9,9-diphenylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 167604173
2,4-diphenyl-6-[9-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]dibenzothiophen-4-yl]-1,3,5-triazine
CID 155328757
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

Frequently Asked Questions

What is the IUPAC name of 6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 118245301) is 6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4cncnc45)cn3)n2)cc1.
What is the InChIKey of 6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JWEVRCPZHXJFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N6S/c1-3-8-19(9-4-1)28-34-29(20-10-5-2-6-11-20)36-30(35-28)24-15-14-21(16-32-24)22-12-7-13-23-26-25(37-27(22)23)17-31-18-33-26/h1-18H.
What are the key properties of 6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine?
6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-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 6-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118245301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).