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

C56H34N4S2 — CID 122489954

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4-c4ccccc4-c4nc(-c5ccc(-c6ccccc6)cc5)c5c(n4)sc4ccccc45)nc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C56H34N4S2/c1-3-15-35(16-4-1)37-27-31-39(32-28-37)51-49-45-23-11-13-25-47(45)61-55(49)59-53(57-51)43-21-9-7-19-41(43)42-20-8-10-22-44(42)54-58-52(50-46-24-12-14-26-48(46)62-56(50)60-54)40-33-29-38(30-34-40)36-17-5-2-6-18-36/h1-34H
InChIKeyXMMMWIMJLNRCBI-UHFFFAOYSA-N
MW827.05 g/mol
LogP15.67
Rot. Bonds7

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

4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 122489954) has the molecular formula C56H34N4S2 and a molecular weight of 827.05 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID122489954
Molecular FormulaC56H34N4S2
Molecular Weight827.05 g/mol
Exact Mass826.22
IUPAC Name4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4-c4ccccc4-c4nc(-c5ccc(-c6ccccc6)cc5)c5c(n4)sc4ccccc45)nc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C56H34N4S2/c1-3-15-35(16-4-1)37-27-31-39(32-28-37)51-49-45-23-11-13-25-47(45)61-55(49)59-53(57-51)43-21-9-7-19-41(43)42-20-8-10-22-44(42)54-58-52(50-46-24-12-14-26-48(46)62-56(50)60-54)40-33-29-38(30-34-40)36-17-5-2-6-18-36/h1-34H
InChIKeyXMMMWIMJLNRCBI-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 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 122489954) is 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccccc4-c4ccccc4-c4nc(-c5ccc(-c6ccccc6)cc5)c5c(n4)sc4ccccc45)nc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is XMMMWIMJLNRCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S2/c1-3-15-35(16-4-1)37-27-31-39(32-28-37)51-49-45-23-11-13-25-47(45)61-55(49)59-53(57-51)43-21-9-7-19-41(43)42-20-8-10-22-44(42)54-58-52(50-46-24-12-14-26-48(46)62-56(50)60-54)40-33-29-38(30-34-40)36-17-5-2-6-18-36/h1-34H.
What are the key properties of 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]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 4-(4-phenylphenyl)-2-[2-[2-[4-(4-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 122489954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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