4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine

C47H32N2S — CID 176794688

IUPAC4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6sc7ccccc7c56)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C47H32N2S/c1-47(2)38-19-10-17-34(44(38)37-26-32-14-6-7-15-33(32)27-39(37)47)29-22-24-30(25-23-29)40-28-41(49-46(48-40)31-12-4-3-5-13-31)35-18-11-21-43-45(35)36-16-8-9-20-42(36)50-43/h3-28H,1-2H3
InChIKeyPRNWLICKKQDGEN-UHFFFAOYSA-N
MW656.85 g/mol
LogP12.97
Rot. Bonds4

About 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine

4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (PubChem CID 176794688) has the molecular formula C47H32N2S and a molecular weight of 656.85 g/mol. Its IUPAC name is 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
PubChem CID176794688
Molecular FormulaC47H32N2S
Molecular Weight656.85 g/mol
Exact Mass656.23
IUPAC Name4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6sc7ccccc7c56)nc(-c5ccccc5)n4)cc3)cccc21
InChIInChI=1S/C47H32N2S/c1-47(2)38-19-10-17-34(44(38)37-26-32-14-6-7-15-33(32)27-39(37)47)29-22-24-30(25-23-29)40-28-41(49-46(48-40)31-12-4-3-5-13-31)35-18-11-21-43-45(35)36-16-8-9-20-42(36)50-43/h3-28H,1-2H3
InChIKeyPRNWLICKKQDGEN-UHFFFAOYSA-N
XLogP12.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.85
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-1-yl-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794001
4-(2-dibenzothiophen-3-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793358
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793431
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-dibenzothiophen-2-yl-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795389
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784
4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794350
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-6-[4-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793458
4-[2-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794866
4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793566
4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794507
4-[6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-9H-carbazole
CID 176794704

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine (CID 176794688) is 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(-c4cc(-c5cccc6sc7ccccc7c56)nc(-c5ccccc5)n4)cc3)cccc21.
What is the InChIKey of 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is PRNWLICKKQDGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2S/c1-47(2)38-19-10-17-34(44(38)37-26-32-14-6-7-15-33(32)27-39(37)47)29-22-24-30(25-23-29)40-28-41(49-46(48-40)31-12-4-3-5-13-31)35-18-11-21-43-45(35)36-16-8-9-20-42(36)50-43/h3-28H,1-2H3.
What are the key properties of 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine?
4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 656.85 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-1-yl-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 176794688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).