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

C61H42N2S — CID 171585779

IUPAC4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C61H42N2S/c1-61(2)53-30-17-27-47(40-20-8-4-9-21-40)58(53)52-33-32-42(37-54(52)61)46-24-12-13-25-49(46)56-38-55(62-60(63-56)41-22-10-5-11-23-41)45-35-43(39-18-6-3-7-19-39)34-44(36-45)48-28-16-29-51-50-26-14-15-31-57(50)64-59(48)51/h3-38H,1-2H3
InChIKeyAKUQHXBESWBNJV-UHFFFAOYSA-N
MW835.09 g/mol
LogP16.82
Rot. Bonds7

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

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (PubChem CID 171585779) has the molecular formula C61H42N2S and a molecular weight of 835.09 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
PubChem CID171585779
Molecular FormulaC61H42N2S
Molecular Weight835.09 g/mol
Exact Mass834.31
IUPAC Name4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21
InChIInChI=1S/C61H42N2S/c1-61(2)53-30-17-27-47(40-20-8-4-9-21-40)58(53)52-33-32-42(37-54(52)61)46-24-12-13-25-49(46)56-38-55(62-60(63-56)41-22-10-5-11-23-41)45-35-43(39-18-6-3-7-19-39)34-44(36-45)48-28-16-29-51-50-26-14-15-31-57(50)64-59(48)51/h3-38H,1-2H3
InChIKeyAKUQHXBESWBNJV-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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Related Compounds

4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171585532
4-[3-dibenzothiophen-4-yl-5-(4-phenylphenyl)phenyl]-6-(9,9-dimethyl-5-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171583842
4-[3-dibenzothiophen-4-yl-5-(3-phenylphenyl)phenyl]-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585418
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794866
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-(9,9-dimethylfluoren-4-yl)-2-phenyl-6-[3-phenyl-5-(4-phenyldibenzothiophen-2-yl)phenyl]pyrimidine
CID 171582824
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethyl-4-pyridin-3-ylfluoren-3-yl)phenyl]-2-phenylpyrimidine
CID 171585653
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-(3-dibenzothiophen-4-ylphenyl)-6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 157448144
4-(4-dibenzothiophen-2-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine;2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 158660476
2-(4-dibenzothiophen-4-ylphenyl)-4-(9,9-dimethylfluoren-4-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 156828286
2-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(9,9-dimethylfluoren-4-yl)-6-phenyl-1,3,5-triazine
CID 156828267

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine (CID 171585779) is 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2cc(-c3ccccc3-c3cc(-c4cc(-c5ccccc5)cc(-c5cccc6c5sc5ccccc56)c4)nc(-c4ccccc4)n3)ccc2-c2c(-c3ccccc3)cccc21.
What is the InChIKey of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is AKUQHXBESWBNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2S/c1-61(2)53-30-17-27-47(40-20-8-4-9-21-40)58(53)52-33-32-42(37-54(52)61)46-24-12-13-25-49(46)56-38-55(62-60(63-56)41-22-10-5-11-23-41)45-35-43(39-18-6-3-7-19-39)34-44(36-45)48-28-16-29-51-50-26-14-15-31-57(50)64-59(48)51/h3-38H,1-2H3.
What are the key properties of 4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine?
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-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-phenylphenyl)-6-[2-(9,9-dimethyl-5-phenylfluoren-2-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 171585779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).