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

C49H31N5S — CID 163617819

IUPAC4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4-c4ccc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)cc4)cc3)n2)cc1
InChIInChI=1S/C49H31N5S/c1-4-14-35(15-5-1)46-50-43(45-44(51-46)41-22-12-13-23-42(41)55-45)34-28-24-32(25-29-34)39-20-10-11-21-40(39)33-26-30-38(31-27-33)49-53-47(36-16-6-2-7-17-36)52-48(54-49)37-18-8-3-9-19-37/h1-31H
InChIKeyVXPKXFITZGDISQ-UHFFFAOYSA-N
MW721.89 g/mol
LogP12.70
Rot. Bonds7

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

4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163617819) has the molecular formula C49H31N5S and a molecular weight of 721.89 g/mol. Its IUPAC name is 4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163617819
Molecular FormulaC49H31N5S
Molecular Weight721.89 g/mol
Exact Mass721.23
IUPAC Name4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4-c4ccc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)cc4)cc3)n2)cc1
InChIInChI=1S/C49H31N5S/c1-4-14-35(15-5-1)46-50-43(45-44(51-46)41-22-12-13-23-42(41)55-45)34-28-24-32(25-29-34)39-20-10-11-21-40(39)33-26-30-38(31-27-33)49-53-47(36-16-6-2-7-17-36)52-48(54-49)37-18-8-3-9-19-37/h1-31H
InChIKeyVXPKXFITZGDISQ-UHFFFAOYSA-N
XLogP12.70
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol
CID 176777174
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
2-phenyl-4-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[2-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[2-[2-[3-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158178453
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 153309320
4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159565048
[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]boronic acid
CID 156901757

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 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) is 4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4-c4ccc(-c5nc(-c6ccccc6)nc6c5sc5ccccc56)cc4)cc3)n2)cc1.
What is the InChIKey of 4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is VXPKXFITZGDISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5S/c1-4-14-35(15-5-1)46-50-43(45-44(51-46)41-22-12-13-23-42(41)55-45)34-28-24-32(25-29-34)39-20-10-11-21-40(39)33-26-30-38(31-27-33)49-53-47(36-16-6-2-7-17-36)52-48(54-49)37-18-8-3-9-19-37/h1-31H.
What are the key properties of 4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 721.89 g/mol, XLogP of 12.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163617819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).