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

C158H98N12S3 — CID 158632186

IUPAC2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)c2)cc1
InChIInChI=1S/C56H34N4S.C52H32N4S.C50H32N4S/c1-4-16-35(17-5-1)49-34-50(36-18-6-2-7-19-36)58-54(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)55-59-53(37-20-8-3-9-21-37)52-47-26-14-15-27-51(47)61-56(52)60-55;1-4-15-34(16-5-1)45-32-46(35-17-6-2-7-18-35)54-50(53-45)40-29-39(37-26-27-43-38(28-37)25-24-33-14-10-11-21-42(33)43)30-41(31-40)51-55-49(36-19-8-3-9-20-36)48-44-22-12-13-23-47(44)57-52(48)56-51;1-5-16-33(17-6-1)37-24-15-25-38(28-37)39-29-40(48-51-43(34-18-7-2-8-19-34)32-44(52-48)35-20-9-3-10-21-35)31-41(30-39)49-53-47(36-22-11-4-12-23-36)46-42-26-13-14-27-45(42)55-50(46)54-49/h1-34H;1-32H;1-32H
InChIKeyHZIIUELEFDUAFN-UHFFFAOYSA-N
MW2260.81 g/mol
LogP42.34
Rot. Bonds19

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

2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 158632186) has the molecular formula C158H98N12S3 and a molecular weight of 2260.81 g/mol. Its IUPAC name is 2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID158632186
Molecular FormulaC158H98N12S3
Molecular Weight2260.81 g/mol
Exact Mass2258.72
IUPAC Name2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)c2)cc1
InChIInChI=1S/C56H34N4S.C52H32N4S.C50H32N4S/c1-4-16-35(17-5-1)49-34-50(36-18-6-2-7-19-36)58-54(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)55-59-53(37-20-8-3-9-21-37)52-47-26-14-15-27-51(47)61-56(52)60-55;1-4-15-34(16-5-1)45-32-46(35-17-6-2-7-18-35)54-50(53-45)40-29-39(37-26-27-43-38(28-37)25-24-33-14-10-11-21-42(33)43)30-41(31-40)51-55-49(36-19-8-3-9-20-36)48-44-22-12-13-23-47(44)57-52(48)56-51;1-5-16-33(17-6-1)37-24-15-25-38(28-37)39-29-40(48-51-43(34-18-7-2-8-19-34)32-44(52-48)35-20-9-3-10-21-35)31-41(30-39)49-53-47(36-22-11-4-12-23-36)46-42-26-13-14-27-45(42)55-50(46)54-49/h1-34H;1-32H;1-32H
InChIKeyHZIIUELEFDUAFN-UHFFFAOYSA-N
XLogP42.34
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002260.81
LogP ≤ 542.34
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-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine with MolForge

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Related Compounds

2-[3-(2,6-diphenylpyrimidin-4-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210726
2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210670
4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 159312477
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674
5-[4-[2-(4-phenanthren-2-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 155018400
2-[3-[3-[3-[3-(4,6-diphenyl-2-pyridinyl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 122628846
2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210663
2-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 159843774
2-[4-(3,5-diphenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210666
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine (CID 158632186) is 2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c(ccc6ccccc65)c4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)n2)cc1.c1ccc(-c2cccc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4nc(-c5ccccc5)c5c(n4)sc4ccccc45)c3)c2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is HZIIUELEFDUAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4S.C52H32N4S.C50H32N4S/c1-4-16-35(17-5-1)49-34-50(36-18-6-2-7-19-36)58-54(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)55-59-53(37-20-8-3-9-21-37)52-47-26-14-15-27-51(47)61-56(52)60-55;1-4-15-34(16-5-1)45-32-46(35-17-6-2-7-18-35)54-50(53-45)40-29-39(37-26-27-43-38(28-37)25-24-33-14-10-11-21-42(33)43)30-41(31-40)51-55-49(36-19-8-3-9-20-36)48-44-22-12-13-23-47(44)57-52(48)56-51;1-5-16-33(17-6-1)37-24-15-25-38(28-37)39-29-40(48-51-43(34-18-7-2-8-19-34)32-44(52-48)35-20-9-3-10-21-35)31-41(30-39)49-53-47(36-22-11-4-12-23-36)46-42-26-13-14-27-45(42)55-50(46)54-49/h1-34H;1-32H;1-32H.
What are the key properties of 2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine?
2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 2260.81 g/mol, XLogP of 42.34, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenylpyrimidin-2-yl)-5-phenanthren-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-(3-phenylphenyl)phenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-5-triphenylen-2-ylphenyl]-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 158632186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).