4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine

C53H36N2S — CID 168777570

IUPAC4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc6c(c5)sc5ccccc56)n4)c4ccccc34)ccc21
InChIInChI=1S/C53H36N2S/c1-53(2)46-18-10-8-16-41(46)45-30-36(25-29-47(45)53)38-27-28-44(40-15-7-6-14-39(38)40)52-54-48(35-22-20-34(21-23-35)33-12-4-3-5-13-33)32-49(55-52)37-24-26-43-42-17-9-11-19-50(42)56-51(43)31-37/h3-32H,1-2H3
InChIKeyJPCIBYMHGGJBFB-UHFFFAOYSA-N
MW732.95 g/mol
LogP14.64
Rot. Bonds5

About 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine

4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine (PubChem CID 168777570) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
PubChem CID168777570
Molecular FormulaC53H36N2S
Molecular Weight732.95 g/mol
Exact Mass732.26
IUPAC Name4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc6c(c5)sc5ccccc56)n4)c4ccccc34)ccc21
InChIInChI=1S/C53H36N2S/c1-53(2)46-18-10-8-16-41(46)45-30-36(25-29-47(45)53)38-27-28-44(40-15-7-6-14-39(38)40)52-54-48(35-22-20-34(21-23-35)33-12-4-3-5-13-33)32-49(55-52)37-24-26-43-42-17-9-11-19-50(42)56-51(43)31-37/h3-32H,1-2H3
InChIKeyJPCIBYMHGGJBFB-UHFFFAOYSA-N
XLogP14.64
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-dibenzothiophen-3-yl-5-phenylphenyl)-2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-6-phenylpyrimidine
CID 171583556
4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168777088
2-(9,9-dimethylfluoren-3-yl)-4-(4-phenylphenyl)-6-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-20-yl)pyridine
CID 154599946
4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171602444
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
CID 146495307
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 168779140
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[4-(2-dibenzothiophen-3-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603479
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
4-dibenzothiophen-3-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777142
4-dibenzothiophen-1-yl-2-[4-(11,11-dimethylbenzo[a]fluoren-8-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168779575
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine (CID 168777570) is 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4nc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc6c(c5)sc5ccccc56)n4)c4ccccc34)ccc21.
What is the InChIKey of 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine?
The InChIKey is JPCIBYMHGGJBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)46-18-10-8-16-41(46)45-30-36(25-29-47(45)53)38-27-28-44(40-15-7-6-14-39(38)40)52-54-48(35-22-20-34(21-23-35)33-12-4-3-5-13-33)32-49(55-52)37-24-26-43-42-17-9-11-19-50(42)56-51(43)31-37/h3-32H,1-2H3.
What are the key properties of 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine?
4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine has a molecular weight of 732.95 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 168777570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).