2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine

C56H34N4S2 — CID 122489804

IUPAC2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5nc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c6c(n5)sc5ccccc56)c4)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C56H34N4S2/c1-3-14-35(15-4-1)37-28-30-38(31-29-37)51-53-52(46-25-8-10-27-48(46)61-53)59-54(58-51)43-22-13-23-44(34-43)55-57-50(49-45-24-7-9-26-47(45)62-56(49)60-55)42-21-12-20-41(33-42)40-19-11-18-39(32-40)36-16-5-2-6-17-36/h1-34H
InChIKeyONHMTIAPEDFHOC-UHFFFAOYSA-N
MW827.05 g/mol
LogP15.67
Rot. Bonds7

About 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine

2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 122489804) has the molecular formula C56H34N4S2 and a molecular weight of 827.05 g/mol. Its IUPAC name is 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID122489804
Molecular FormulaC56H34N4S2
Molecular Weight827.05 g/mol
Exact Mass826.22
IUPAC Name2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5nc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c6c(n5)sc5ccccc56)c4)nc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C56H34N4S2/c1-3-14-35(15-4-1)37-28-30-38(31-29-37)51-53-52(46-25-8-10-27-48(46)61-53)59-54(58-51)43-22-13-23-44(34-43)55-57-50(49-45-24-7-9-26-47(45)62-56(49)60-55)42-21-12-20-41(33-42)40-19-11-18-39(32-40)36-16-5-2-6-17-36/h1-34H
InChIKeyONHMTIAPEDFHOC-UHFFFAOYSA-N
XLogP15.67
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.05
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-(3-phenylphenyl)-4-[3-[3-[3-phenyl-5-[3-[4-[3-[3-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163725705
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400
2-(4-phenylphenyl)-4-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489819
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 122489804) is 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5nc(-c6cccc(-c7cccc(-c8ccccc8)c7)c6)c6c(n5)sc5ccccc56)c4)nc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is ONHMTIAPEDFHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S2/c1-3-14-35(15-4-1)37-28-30-38(31-29-37)51-53-52(46-25-8-10-27-48(46)61-53)59-54(58-51)43-22-13-23-44(34-43)55-57-50(49-45-24-7-9-26-47(45)62-56(49)60-55)42-21-12-20-41(33-42)40-19-11-18-39(32-40)36-16-5-2-6-17-36/h1-34H.
What are the key properties of 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 827.05 g/mol, XLogP of 15.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 122489804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).