6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

C55H35N3S — CID 159603642

IUPAC6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6ccc7nc(-c8ccccc8)c8sc9ccccc9c8c7c6)c5)c4)n3)cc2)cc1
InChIInChI=1S/C55H35N3S/c1-4-14-36(15-5-1)37-26-28-39(29-27-37)50-35-49(38-16-6-2-7-17-38)57-55(58-50)45-23-13-22-43(33-45)41-20-12-21-42(32-41)44-30-31-48-47(34-44)52-46-24-10-11-25-51(46)59-54(52)53(56-48)40-18-8-3-9-19-40/h1-35H
InChIKeyWORKRVQYWFUOHM-UHFFFAOYSA-N
MW769.97 g/mol
LogP15.06
Rot. Bonds7

About 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 159603642) has the molecular formula C55H35N3S and a molecular weight of 769.97 g/mol. Its IUPAC name is 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID159603642
Molecular FormulaC55H35N3S
Molecular Weight769.97 g/mol
Exact Mass769.26
IUPAC Name6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6ccc7nc(-c8ccccc8)c8sc9ccccc9c8c7c6)c5)c4)n3)cc2)cc1
InChIInChI=1S/C55H35N3S/c1-4-14-36(15-5-1)37-26-28-39(29-27-37)50-35-49(38-16-6-2-7-17-38)57-55(58-50)45-23-13-22-43(33-45)41-20-12-21-42(32-41)44-30-31-48-47(34-44)52-46-24-10-11-25-51(46)59-54(52)53(56-48)40-18-8-3-9-19-40/h1-35H
InChIKeyWORKRVQYWFUOHM-UHFFFAOYSA-N
XLogP15.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.97
LogP ≤ 515.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 157492373
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 158226207
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 161198535
11-[3-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-9-thia-12-azapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(21),2(10),3,5,7,11,13,15,17,19-decaene
CID 162703489
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
2-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-6-phenyl-[1]benzothiolo[3,2-c]quinoline
CID 157135780
2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 159145232
6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129085986
6-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-1-phenyl-[1]benzothiolo[2,3-c]quinoline;6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 160744200
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-3-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 157061104
6-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-c]quinoline
CID 129085889
2-dibenzofuran-3-yl-6-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 153181110

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 159603642) is 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6ccc7nc(-c8ccccc8)c8sc9ccccc9c8c7c6)c5)c4)n3)cc2)cc1.
What is the InChIKey of 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is WORKRVQYWFUOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3S/c1-4-14-36(15-5-1)37-26-28-39(29-27-37)50-35-49(38-16-6-2-7-17-38)57-55(58-50)45-23-13-22-43(33-45)41-20-12-21-42(32-41)44-30-31-48-47(34-44)52-46-24-10-11-25-51(46)59-54(52)53(56-48)40-18-8-3-9-19-40/h1-35H.
What are the key properties of 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 769.97 g/mol, XLogP of 15.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 159603642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).