6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline

C55H33N3S2 — CID 129085986

IUPAC6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5nc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C55H33N3S2/c1-3-13-34(14-4-1)35-23-25-36(26-24-35)47-33-48(58-55(57-47)37-15-5-2-6-16-37)40-29-39(38-27-28-51-45(32-38)42-17-8-11-21-49(42)59-51)30-41(31-40)53-54-52(43-18-7-10-20-46(43)56-53)44-19-9-12-22-50(44)60-54/h1-33H
InChIKeyJNPYTOKKZCBCTQ-UHFFFAOYSA-N
MW800.02 g/mol
LogP15.76
Rot. Bonds6

About 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline

6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 129085986) has the molecular formula C55H33N3S2 and a molecular weight of 800.02 g/mol. Its IUPAC name is 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID129085986
Molecular FormulaC55H33N3S2
Molecular Weight800.02 g/mol
Exact Mass799.21
IUPAC Name6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5nc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C55H33N3S2/c1-3-13-34(14-4-1)35-23-25-36(26-24-35)47-33-48(58-55(57-47)37-15-5-2-6-16-37)40-29-39(38-27-28-51-45(32-38)42-17-8-11-21-49(42)59-51)30-41(31-40)53-54-52(43-18-7-10-20-46(43)56-53)44-19-9-12-22-50(44)60-54/h1-33H
InChIKeyJNPYTOKKZCBCTQ-UHFFFAOYSA-N
XLogP15.76
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.02
LogP ≤ 515.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 129087636
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 157492373
6-phenyl-2-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 159603642
6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-c]quinoline
CID 158226207
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748
2-dibenzothiophen-2-yl-4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171583426
14-[3-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123822
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-diphenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 161455917
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
CID 161198535
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

Frequently Asked Questions

What is the IUPAC name of 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 129085986) is 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2ccc(-c3cc(-c4cc(-c5ccc6sc7ccccc7c6c5)cc(-c5nc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is JNPYTOKKZCBCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3S2/c1-3-13-34(14-4-1)35-23-25-36(26-24-35)47-33-48(58-55(57-47)37-15-5-2-6-16-37)40-29-39(38-27-28-51-45(32-38)42-17-8-11-21-49(42)59-51)30-41(31-40)53-54-52(43-18-7-10-20-46(43)56-53)44-19-9-12-22-50(44)60-54/h1-33H.
What are the key properties of 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 800.02 g/mol, XLogP of 15.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-dibenzothiophen-2-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 129085986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).