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4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine

C61H42N2S — CID 171583842

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C61H42N2S/c1-61(2)53-26-15-23-48(42-18-8-4-9-19-42)58(53)52-33-32-44(37-54(52)61)55-38-56(63-60(62-55)43-20-10-5-11-21-43)47-35-45(41-30-28-40(29-31-41)39-16-6-3-7-17-39)34-46(36-47)49-24-14-25-51-50-22-12-13-27-57(50)64-59(49)51/h3-38H,1-2H3
InChIKeyJUJOHFOVJJOQDL-UHFFFAOYSA-N
MW835.09 g/mol
LogP16.82
Rot. Bonds7

About 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine

4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine (PubChem CID 171583842) has the molecular formula C61H42N2S and a molecular weight of 835.09 g/mol. Its IUPAC name is 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
PubChem CID171583842
Molecular FormulaC61H42N2S
Molecular Weight835.09 g/mol
Exact Mass834.31
IUPAC Name4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
SMILESCC1(C)c2cc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C61H42N2S/c1-61(2)53-26-15-23-48(42-18-8-4-9-19-42)58(53)52-33-32-44(37-54(52)61)55-38-56(63-60(62-55)43-20-10-5-11-21-43)47-35-45(41-30-28-40(29-31-41)39-16-6-3-7-17-39)34-46(36-47)49-24-14-25-51-50-22-12-13-27-57(50)64-59(49)51/h3-38H,1-2H3
InChIKeyJUJOHFOVJJOQDL-UHFFFAOYSA-N
XLogP16.82
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.09
LogP ≤ 516.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine (CID 171583842) is 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine is CC1(C)c2cc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21.
What is the InChIKey of 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine?
The InChIKey is JUJOHFOVJJOQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2S/c1-61(2)53-26-15-23-48(42-18-8-4-9-19-42)58(53)52-33-32-44(37-54(52)61)55-38-56(63-60(62-55)43-20-10-5-11-21-43)47-35-45(41-30-28-40(29-31-41)39-16-6-3-7-17-39)34-46(36-47)49-24-14-25-51-50-22-12-13-27-57(50)64-59(49)51/h3-38H,1-2H3.
What are the key properties of 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine?
4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine has a molecular weight of 835.09 g/mol, XLogP of 16.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine is sourced from PubChem (CID 171583842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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