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

C55H33N3OS — CID 163645498

IUPAC5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2ccccc2-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C55H33N3OS/c1-2-13-34(14-3-1)39-15-4-5-16-41(39)48-33-47(36-27-25-35(26-28-36)40-21-12-22-44-42-17-8-10-23-49(42)59-53(40)44)56-55(57-48)38-31-29-37(30-32-38)51-43-18-6-7-19-45(43)54-52(58-51)46-20-9-11-24-50(46)60-54/h1-33H
InChIKeyRPMCSHKQJONSHX-UHFFFAOYSA-N
MW783.96 g/mol
LogP15.29
Rot. Bonds6

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

5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 163645498) has the molecular formula C55H33N3OS and a molecular weight of 783.96 g/mol. Its IUPAC name is 5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID163645498
Molecular FormulaC55H33N3OS
Molecular Weight783.96 g/mol
Exact Mass783.23
IUPAC Name5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc(-c2ccccc2-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C55H33N3OS/c1-2-13-34(14-3-1)39-15-4-5-16-41(39)48-33-47(36-27-25-35(26-28-36)40-21-12-22-44-42-17-8-10-23-49(42)59-53(40)44)56-55(57-48)38-31-29-37(30-32-38)51-43-18-6-7-19-45(43)54-52(58-51)46-20-9-11-24-50(46)60-54/h1-33H
InChIKeyRPMCSHKQJONSHX-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 5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline (CID 163645498) is 5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc(-c2ccccc2-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3ccc(-c4nc5c6ccccc6sc5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is RPMCSHKQJONSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-2-13-34(14-3-1)39-15-4-5-16-41(39)48-33-47(36-27-25-35(26-28-36)40-21-12-22-44-42-17-8-10-23-49(42)59-53(40)44)56-55(57-48)38-31-29-37(30-32-38)51-43-18-6-7-19-45(43)54-52(58-51)46-20-9-11-24-50(46)60-54/h1-33H.
What are the key properties of 5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline 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 5-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-(2-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 163645498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).