4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine

C50H32N2S — CID 171584432

IUPAC4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4cc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-13-33(14-4-1)36-19-11-20-37(27-36)39-28-40(38-25-26-44-43-22-9-10-24-48(43)53-49(44)31-38)30-41(29-39)47-32-46(35-16-5-2-6-17-35)51-50(52-47)45-23-12-18-34-15-7-8-21-42(34)45/h1-32H
InChIKeyQCVKRMJSBLRQTC-UHFFFAOYSA-N
MW692.89 g/mol
LogP14.00
Rot. Bonds6

About 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine

4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine (PubChem CID 171584432) has the molecular formula C50H32N2S and a molecular weight of 692.89 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
PubChem CID171584432
Molecular FormulaC50H32N2S
Molecular Weight692.89 g/mol
Exact Mass692.23
IUPAC Name4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4cc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)c2)cc1
InChIInChI=1S/C50H32N2S/c1-3-13-33(14-4-1)36-19-11-20-37(27-36)39-28-40(38-25-26-44-43-22-9-10-24-48(43)53-49(44)31-38)30-41(29-39)47-32-46(35-16-5-2-6-17-35)51-50(52-47)45-23-12-18-34-15-7-8-21-42(34)45/h1-32H
InChIKeyQCVKRMJSBLRQTC-UHFFFAOYSA-N
XLogP14.00
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.89
LogP ≤ 514.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171583030
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171584456
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171585066
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 171583543
2-[3,5-di(dibenzothiophen-3-yl)phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 163752158
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-(3-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 171585058
4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171584552
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-phenyl-2-(2-phenylphenyl)pyrimidine
CID 171582809
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 171584318
4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 130359574
4,6-di(dibenzothiophen-3-yl)-2-(3,5-diphenylphenyl)pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-[3-(3-phenylphenyl)phenyl]pyrimidine;2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)pyrimidine
CID 160702038
4,6-di(dibenzothiophen-3-yl)-2-[3-(4-phenylphenyl)phenyl]pyrimidine
CID 138613712

Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine (CID 171584432) is 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine is c1ccc(-c2cccc(-c3cc(-c4ccc5c(c4)sc4ccccc45)cc(-c4cc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c3)c2)cc1.
What is the InChIKey of 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?
The InChIKey is QCVKRMJSBLRQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2S/c1-3-13-33(14-4-1)36-19-11-20-37(27-36)39-28-40(38-25-26-44-43-22-9-10-24-48(43)53-49(44)31-38)30-41(29-39)47-32-46(35-16-5-2-6-17-35)51-50(52-47)45-23-12-18-34-15-7-8-21-42(34)45/h1-32H.
What are the key properties of 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine?
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine has a molecular weight of 692.89 g/mol, XLogP of 14.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine is sourced from PubChem (CID 171584432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).