4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine

C47H32N2S — CID 167349053

IUPAC4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4-c4cccc5ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)cc21
InChIInChI=1S/C47H32N2S/c1-47(2)40-23-9-7-17-34(40)35-26-25-30(27-41(35)47)46-48-42(36-18-6-5-16-33(36)32-20-11-14-29-13-3-4-15-31(29)32)28-43(49-46)39-22-12-21-38-37-19-8-10-24-44(37)50-45(38)39/h3-28H,1-2H3
InChIKeyNCDMAJATRCNPKN-UHFFFAOYSA-N
MW656.85 g/mol
LogP12.97
Rot. Bonds4

About 4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine

4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine (PubChem CID 167349053) has the molecular formula C47H32N2S and a molecular weight of 656.85 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine
PubChem CID167349053
Molecular FormulaC47H32N2S
Molecular Weight656.85 g/mol
Exact Mass656.23
IUPAC Name4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4-c4cccc5ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)cc21
InChIInChI=1S/C47H32N2S/c1-47(2)40-23-9-7-17-34(40)35-26-25-30(27-41(35)47)46-48-42(36-18-6-5-16-33(36)32-20-11-14-29-13-3-4-15-31(29)32)28-43(49-46)39-22-12-21-38-37-19-8-10-24-44(37)50-45(38)39/h3-28H,1-2H3
InChIKeyNCDMAJATRCNPKN-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-4-yl-6-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168776821
2-dibenzothiophen-2-yl-4-dibenzothiophen-4-yl-6-(9,9-dimethylfluoren-4-yl)pyrimidine
CID 167349473
4-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758491
4-(3-dibenzothiophen-4-yl-5-phenylphenyl)-6-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171584152
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
CID 59196128
2-[7-[4-[4-[7-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]phenyl]-9,9-dimethylfluoren-2-yl]-4,6-dinaphthalen-1-ylpyrimidine
CID 58880915
4-dibenzothiophen-4-yl-2-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-phenylpyrimidine
CID 168777166
4-(3-dibenzothiophen-4-yl-5-naphthalen-1-ylphenyl)-6-(9,9-dimethylfluoren-4-yl)-2-phenylpyrimidine
CID 171585376
2-(9,9-dimethylfluoren-2-yl)-4-naphthalen-1-yl-6-spiro[fluorene-9,10'-indeno[1,2-b][1]benzothiole]-4'-yl-1,3,5-triazine
CID 134529412
4-[2-(2-dibenzothiophen-4-ylphenyl)phenyl]-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603132
4-(2-dibenzothiophen-4-ylphenyl)-6-(9-methyl-9-phenylfluoren-2-yl)-2-phenylpyrimidine
CID 171603187
4-dibenzothiophen-4-yl-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 130452664

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine?
The IUPAC name of 4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine (CID 167349053) is 4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine.
What is the SMILES notation for 4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine?
The canonical SMILES for 4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4-c4cccc5ccccc45)cc(-c4cccc5c4sc4ccccc45)n3)cc21.
What is the InChIKey of 4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine?
The InChIKey is NCDMAJATRCNPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N2S/c1-47(2)40-23-9-7-17-34(40)35-26-25-30(27-41(35)47)46-48-42(36-18-6-5-16-33(36)32-20-11-14-29-13-3-4-15-31(29)32)28-43(49-46)39-22-12-21-38-37-19-8-10-24-44(37)50-45(38)39/h3-28H,1-2H3.
What are the key properties of 4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine?
4-dibenzothiophen-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine 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-4-yl-2-(9,9-dimethylfluoren-2-yl)-6-(2-naphthalen-1-ylphenyl)pyrimidine is sourced from PubChem (CID 167349053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).