4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine

C44H28N2S2 — CID 134587733

IUPAC4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cc5c(-c6ccccc6)c6sccc6c(-c6ccccc6)c5s4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N2S2/c1-5-14-29(15-6-1)37-28-38(46-44(45-37)32-20-11-4-12-21-32)33-22-13-23-34(26-33)39-27-36-41(31-18-9-3-10-19-31)42-35(24-25-47-42)40(43(36)48-39)30-16-7-2-8-17-30/h1-28H
InChIKeyYHYXXKJPCBPDPN-UHFFFAOYSA-N
MW648.86 g/mol
LogP12.91
Rot. Bonds6

About 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine

4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine (PubChem CID 134587733) has the molecular formula C44H28N2S2 and a molecular weight of 648.86 g/mol. Its IUPAC name is 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine
PubChem CID134587733
Molecular FormulaC44H28N2S2
Molecular Weight648.86 g/mol
Exact Mass648.17
IUPAC Name4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cc5c(-c6ccccc6)c6sccc6c(-c6ccccc6)c5s4)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H28N2S2/c1-5-14-29(15-6-1)37-28-38(46-44(45-37)32-20-11-4-12-21-32)33-22-13-23-34(26-33)39-27-36-41(31-18-9-3-10-19-31)42-35(24-25-47-42)40(43(36)48-39)30-16-7-2-8-17-30/h1-28H
InChIKeyYHYXXKJPCBPDPN-UHFFFAOYSA-N
XLogP12.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.86
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134595214
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)-2,6-bis(4-pyridin-4-ylphenyl)pyrimidine;4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyridine;bis(4-[4-([1]benzothiolo[7,6-g][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine)
CID 158782401
2,4-diphenyl-6-[3-[3-[6-phenyl-2-[3-(3-phenylphenyl)phenyl]pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154613882
2,4-diphenyl-6-[4-[3-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine;bis(2,4-diphenyl-6-[4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine)
CID 163726860
2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 165105131
2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,8-diphenylthieno[2,3-f][1]benzothiol-6-yl]phenyl]dibenzothiophene 5,5-dioxide
CID 134595238
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2-naphthalen-2-yl-4,5,7-triphenylthieno[3,2-e][1]benzothiole
CID 102170706
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylthieno[3,2-d]pyrimidine
CID 130210848
4-(1-benzothiophen-7-yl)-16-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 176758843
2,4-bis(3-phenylphenyl)-6-[3-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,3,5-triazine
CID 154614371

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine?
The IUPAC name of 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine (CID 134587733) is 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine?
The canonical SMILES for 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine is c1ccc(-c2cc(-c3cccc(-c4cc5c(-c6ccccc6)c6sccc6c(-c6ccccc6)c5s4)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine?
The InChIKey is YHYXXKJPCBPDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2S2/c1-5-14-29(15-6-1)37-28-38(46-44(45-37)32-20-11-4-12-21-32)33-22-13-23-34(26-33)39-27-36-41(31-18-9-3-10-19-31)42-35(24-25-47-42)40(43(36)48-39)30-16-7-2-8-17-30/h1-28H.
What are the key properties of 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine?
4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine has a molecular weight of 648.86 g/mol, XLogP of 12.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4,8-diphenylthieno[2,3-f][1]benzothiol-2-yl)phenyl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 134587733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).