2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C162H102N12S3 — CID 161027703

IUPAC2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3)c2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3)c2)cc1
InChIInChI=1S/C56H34N4S.C56H36N4S.C50H32N4S/c1-4-16-35(17-5-1)49-34-50(36-18-6-2-7-19-36)58-55(57-49)40-30-39(38-28-29-46-44-24-11-10-22-42(44)43-23-12-13-25-45(43)48(46)33-38)31-41(32-40)56-59-52(37-20-8-3-9-21-37)54-53(60-56)47-26-14-15-27-51(47)61-54;1-6-18-37(19-7-1)42-30-43(38-20-8-2-9-21-38)32-44(31-42)45-33-46(55-57-49(39-22-10-3-11-23-39)36-50(58-55)40-24-12-4-13-25-40)35-47(34-45)56-59-52(41-26-14-5-15-27-41)54-53(60-56)48-28-16-17-29-51(48)61-54;1-5-16-33(17-6-1)37-24-15-25-38(28-37)39-29-40(49-51-43(34-18-7-2-8-19-34)32-44(52-49)35-20-9-3-10-21-35)31-41(30-39)50-53-46(36-22-11-4-12-23-36)48-47(54-50)42-26-13-14-27-45(42)55-48/h1-34H;1-36H;1-32H
InChIKeyTZFAPCXHVGHNLS-UHFFFAOYSA-N
MW2312.88 g/mol
LogP43.37
Rot. Bonds21

About 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 161027703) has the molecular formula C162H102N12S3 and a molecular weight of 2312.88 g/mol. Its IUPAC name is 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID161027703
Molecular FormulaC162H102N12S3
Molecular Weight2312.88 g/mol
Exact Mass2310.75
IUPAC Name2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3)c2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3)c2)cc1
InChIInChI=1S/C56H34N4S.C56H36N4S.C50H32N4S/c1-4-16-35(17-5-1)49-34-50(36-18-6-2-7-19-36)58-55(57-49)40-30-39(38-28-29-46-44-24-11-10-22-42(44)43-23-12-13-25-45(43)48(46)33-38)31-41(32-40)56-59-52(37-20-8-3-9-21-37)54-53(60-56)47-26-14-15-27-51(47)61-54;1-6-18-37(19-7-1)42-30-43(38-20-8-2-9-21-38)32-44(31-42)45-33-46(55-57-49(39-22-10-3-11-23-39)36-50(58-55)40-24-12-4-13-25-40)35-47(34-45)56-59-52(41-26-14-5-15-27-41)54-53(60-56)48-28-16-17-29-51(48)61-54;1-5-16-33(17-6-1)37-24-15-25-38(28-37)39-29-40(49-51-43(34-18-7-2-8-19-34)32-44(52-49)35-20-9-3-10-21-35)31-41(30-39)50-53-46(36-22-11-4-12-23-36)48-47(54-50)42-26-13-14-27-45(42)55-48/h1-34H;1-36H;1-32H
InChIKeyTZFAPCXHVGHNLS-UHFFFAOYSA-N
XLogP43.37
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms177
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002312.88
LogP ≤ 543.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-phenyl-2-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229311
2-[4-[4,6-bis(3-phenylphenyl)pyrimidin-2-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 130210493
4-phenyl-2-[3-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229396
2-[3-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628625
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
4-phenyl-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229340
4-(4-phenylphenyl)-2-[3-[3-(4-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229358
2-[3-(4,6-diphenyl-2-pyridinyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163614992
4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 159932123
4-(3-phenylphenyl)-2-[3-[4-(3-phenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118229366
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229346
2-[3-[3-(3,5-diphenylphenyl)-5-phenylphenyl]phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118229400

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 161027703) is 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3)c2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c3)c2)cc1.
What is the InChIKey of 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is TZFAPCXHVGHNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S.C56H36N4S.C50H32N4S/c1-4-16-35(17-5-1)49-34-50(36-18-6-2-7-19-36)58-55(57-49)40-30-39(38-28-29-46-44-24-11-10-22-42(44)43-23-12-13-25-45(43)48(46)33-38)31-41(32-40)56-59-52(37-20-8-3-9-21-37)54-53(60-56)47-26-14-15-27-51(47)61-54;1-6-18-37(19-7-1)42-30-43(38-20-8-2-9-21-38)32-44(31-42)45-33-46(55-57-49(39-22-10-3-11-23-39)36-50(58-55)40-24-12-4-13-25-40)35-47(34-45)56-59-52(41-26-14-5-15-27-41)54-53(60-56)48-28-16-17-29-51(48)61-54;1-5-16-33(17-6-1)37-24-15-25-38(28-37)39-29-40(49-51-43(34-18-7-2-8-19-34)32-44(52-49)35-20-9-3-10-21-35)31-41(30-39)50-53-46(36-22-11-4-12-23-36)48-47(54-50)42-26-13-14-27-45(42)55-48/h1-34H;1-36H;1-32H.
What are the key properties of 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 2312.88 g/mol, XLogP of 43.37, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-diphenylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 161027703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).