2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine

C55H40N2 — CID 126544515

IUPAC2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c21
InChIInChI=1S/C55H40N2/c1-55(2)50-29-16-15-26-47(50)48-27-17-28-49(53(48)55)54-56-51(45-32-41(37-18-7-3-8-19-37)30-42(33-45)38-20-9-4-10-21-38)36-52(57-54)46-34-43(39-22-11-5-12-23-39)31-44(35-46)40-24-13-6-14-25-40/h3-36H,1-2H3
InChIKeyYYXNHJUSFHLJQY-UHFFFAOYSA-N
MW728.94 g/mol
LogP14.45
Rot. Bonds7

About 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine

2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine (PubChem CID 126544515) has the molecular formula C55H40N2 and a molecular weight of 728.94 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine
PubChem CID126544515
Molecular FormulaC55H40N2
Molecular Weight728.94 g/mol
Exact Mass728.32
IUPAC Name2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine
SMILESCC1(C)c2ccccc2-c2cccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c21
InChIInChI=1S/C55H40N2/c1-55(2)50-29-16-15-26-47(50)48-27-17-28-49(53(48)55)54-56-51(45-32-41(37-18-7-3-8-19-37)30-42(33-45)38-20-9-4-10-21-38)36-52(57-54)46-34-43(39-22-11-5-12-23-39)31-44(35-46)40-24-13-6-14-25-40/h3-36H,1-2H3
InChIKeyYYXNHJUSFHLJQY-UHFFFAOYSA-N
XLogP14.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.94
LogP ≤ 514.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[3-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 167344597
2-(9,9-dimethyl-7-phenylfluoren-1-yl)-4,6-bis(3-phenylphenyl)pyrimidine
CID 126544505
4-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-2,6-bis(3-phenylphenyl)pyrimidine
CID 167344536
2-[3-[4-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 167344623
4-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778081
2-[3-(9,9-dimethylfluoren-1-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150867
4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 167344610
2-(9,9-dimethylfluoren-1-yl)-4-(3,5-diphenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 135298275
4-[4-(9,9-dimethylfluoren-1-yl)phenyl]-6-(4-phenylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130465630
2-(9,9-dimethylfluoren-3-yl)-4-[3-[3-[6-(3,5-diphenylphenyl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 154614101
4-[4-(9,9-dimethylfluoren-1-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777667
8-[4-[2-(9,9-dimethylfluoren-1-yl)-6-phenylpyrimidin-4-yl]phenyl]quinoline
CID 126544539

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine?
The IUPAC name of 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine (CID 126544515) is 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine?
The canonical SMILES for 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine is CC1(C)c2ccccc2-c2cccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c21.
What is the InChIKey of 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine?
The InChIKey is YYXNHJUSFHLJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2/c1-55(2)50-29-16-15-26-47(50)48-27-17-28-49(53(48)55)54-56-51(45-32-41(37-18-7-3-8-19-37)30-42(33-45)38-20-9-4-10-21-38)36-52(57-54)46-34-43(39-22-11-5-12-23-39)31-44(35-46)40-24-13-6-14-25-40/h3-36H,1-2H3.
What are the key properties of 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine?
2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine has a molecular weight of 728.94 g/mol, XLogP of 14.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethylfluoren-1-yl)-4,6-bis(3,5-diphenylphenyl)pyrimidine is sourced from PubChem (CID 126544515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).