4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine

C47H32N2S — CID 168779750

IUPAC4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C47H32N2S/c1-47(2)39-20-10-8-18-37(39)45-36(19-12-21-40(45)47)33-24-25-34(32-16-7-6-15-31(32)33)42-28-41(48-46(49-42)29-13-4-3-5-14-29)30-23-26-44-38(27-30)35-17-9-11-22-43(35)50-44/h3-28H,1-2H3
InChIKeySQVVLHRDKTUCEZ-UHFFFAOYSA-N
MW656.85 g/mol
LogP12.97
Rot. Bonds4

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

4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine (PubChem CID 168779750) has the molecular formula C47H32N2S and a molecular weight of 656.85 g/mol. Its IUPAC name is 4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
PubChem CID168779750
Molecular FormulaC47H32N2S
Molecular Weight656.85 g/mol
Exact Mass656.23
IUPAC Name4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2c(-c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21
InChIInChI=1S/C47H32N2S/c1-47(2)39-20-10-8-18-37(39)45-36(19-12-21-40(45)47)33-24-25-34(32-16-7-6-15-31(32)33)42-28-41(48-46(49-42)29-13-4-3-5-14-29)30-23-26-44-38(27-30)35-17-9-11-22-43(35)50-44/h3-28H,1-2H3
InChIKeySQVVLHRDKTUCEZ-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-3-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777142
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176793925
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585654
4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794507
4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168777088
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585075
4-[3-dibenzothiophen-2-yl-5-(3-phenylphenyl)phenyl]-6-(9,9-dimethylfluoren-2-yl)-2-phenylpyrimidine
CID 171582951
4-dibenzothiophen-2-yl-6-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176795389
2-dibenzothiophen-2-yl-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
CID 167349473
4-(3-dibenzothiophen-2-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793431
4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine
CID 146495560
4-[2-(4-dibenzothiophen-2-ylphenyl)phenyl]-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793566

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine (CID 168779750) is 4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine is CC1(C)c2ccccc2-c2c(-c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)nc(-c5ccccc5)n4)c4ccccc34)cccc21.
What is the InChIKey of 4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine?
The InChIKey is SQVVLHRDKTUCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2S/c1-47(2)39-20-10-8-18-37(39)45-36(19-12-21-40(45)47)33-24-25-34(32-16-7-6-15-31(32)33)42-28-41(48-46(49-42)29-13-4-3-5-14-29)30-23-26-44-38(27-30)35-17-9-11-22-43(35)50-44/h3-28H,1-2H3.
What are the key properties of 4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine?
4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-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-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine is sourced from PubChem (CID 168779750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).