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

C55H33N3OS — CID 129134455

IUPAC6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5cccc6c5oc5ccccc56)cc(-c5nc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C55H33N3OS/c1-3-14-34(15-4-1)35-26-28-36(29-27-35)47-33-48(58-55(57-47)37-16-5-2-6-17-37)39-30-38(41-21-13-22-43-42-18-8-11-24-49(42)59-53(41)43)31-40(32-39)52-54-51(44-19-7-10-23-46(44)56-52)45-20-9-12-25-50(45)60-54/h1-33H
InChIKeyXVPJBTTWIXUBDJ-UHFFFAOYSA-N
MW783.96 g/mol
LogP15.29
Rot. Bonds6

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

6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 129134455) has the molecular formula C55H33N3OS and a molecular weight of 783.96 g/mol. Its IUPAC name is 6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

Compound Name6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
PubChem CID129134455
Molecular FormulaC55H33N3OS
Molecular Weight783.96 g/mol
Exact Mass783.23
IUPAC Name6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
SMILESc1ccc(-c2ccc(-c3cc(-c4cc(-c5cccc6c5oc5ccccc56)cc(-c5nc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C55H33N3OS/c1-3-14-34(15-4-1)35-26-28-36(29-27-35)47-33-48(58-55(57-47)37-16-5-2-6-17-37)39-30-38(41-21-13-22-43-42-18-8-11-24-49(42)59-53(41)43)31-40(32-39)52-54-51(44-19-7-10-23-46(44)56-52)45-20-9-12-25-50(45)60-54/h1-33H
InChIKeyXVPJBTTWIXUBDJ-UHFFFAOYSA-N
XLogP15.29
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.96
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 129134455) is 6-[3-dibenzofuran-4-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-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2ccc(-c3cc(-c4cc(-c5cccc6c5oc5ccccc56)cc(-c5nc6ccccc6c6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is XVPJBTTWIXUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-3-14-34(15-4-1)35-26-28-36(29-27-35)47-33-48(58-55(57-47)37-16-5-2-6-17-37)39-30-38(41-21-13-22-43-42-18-8-11-24-49(42)59-53(41)43)31-40(32-39)52-54-51(44-19-7-10-23-46(44)56-52)45-20-9-12-25-50(45)60-54/h1-33H.
What are the key properties of 6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 783.96 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-dibenzofuran-4-yl-5-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 129134455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).