9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine

C57H47N3O2P2 — CID 135193037

IUPAC9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine
SMILESCc1ncc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3Cc3ccccc3P(=O)(c3ccccc3)c3cccc(N4c5ccccc5C(C)(C)c5ccccc54)c3)c2)cn1
InChIInChI=1S/C57H47N3O2P2/c1-41-58-39-45(40-59-41)42-22-18-28-49(37-42)63(61,47-24-6-4-7-25-47)55-34-16-10-20-43(55)36-44-21-11-17-35-56(44)64(62,48-26-8-5-9-27-48)50-29-19-23-46(38-50)60-53-32-14-12-30-51(53)57(2,3)52-31-13-15-33-54(52)60/h4-35,37-40H,36H2,1-3H3
InChIKeyMDBMTSHFTIUEOI-UHFFFAOYSA-N
MW867.97 g/mol
LogP11.43
Rot. Bonds10

About 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine

9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine (PubChem CID 135193037) has the molecular formula C57H47N3O2P2 and a molecular weight of 867.97 g/mol. Its IUPAC name is 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine.

Molecular Properties

Compound Name9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine
PubChem CID135193037
Molecular FormulaC57H47N3O2P2
Molecular Weight867.97 g/mol
Exact Mass867.31
IUPAC Name9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine
SMILESCc1ncc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3Cc3ccccc3P(=O)(c3ccccc3)c3cccc(N4c5ccccc5C(C)(C)c5ccccc54)c3)c2)cn1
InChIInChI=1S/C57H47N3O2P2/c1-41-58-39-45(40-59-41)42-22-18-28-49(37-42)63(61,47-24-6-4-7-25-47)55-34-16-10-20-43(55)36-44-21-11-17-35-56(44)64(62,48-26-8-5-9-27-48)50-29-19-23-46(38-50)60-53-32-14-12-30-51(53)57(2,3)52-31-13-15-33-54(52)60/h4-35,37-40H,36H2,1-3H3
InChIKeyMDBMTSHFTIUEOI-UHFFFAOYSA-N
XLogP11.43
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.97
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

9-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]carbazole
CID 135193032
10-[3-(2-diphenylphosphoryl-4-pyridinyl)phenyl]-9,9-dimethylacridine
CID 134194170
10-[3-(9,9-dimethylacridin-10-yl)-5-[phenyl(pyridin-3-yl)phosphoryl]phenyl]-9,9-dimethylacridine
CID 134194182
10-[3-[[2-(9,9-dimethylacridin-10-yl)-4-pyridinyl]-phenylphosphoryl]phenyl]-9,9-dimethylacridine;10-(6-diphenylphosphoryl-2-methyl-3-pyridinyl)-9,9-dimethylacridine;10-(5-diphenylphosphoryl-2-pyridinyl)-9,9-dimethylacridine;10-(6-diphenylphosphoryl-2-pyridinyl)-9,9-dimethylacridine
CID 161227213
9,9-dimethyl-10-[2-methyl-4-[phenyl(pyridin-2-yl)phosphoryl]phenyl]acridine
CID 134194151
9,9-dimethyl-10-[9-[2-methyl-4-[phenyl(pyridin-2-yl)phosphoryl]phenyl]carbazol-3-yl]acridine;10-[6-(3-diphenylphosphorylphenyl)-2-pyridinyl]-9,9-dimethylacridine;10-[3-(2-diphenylphosphoryl-4-pyridinyl)phenyl]-9,9-dimethylacridine;10-[3-(6-diphenylphosphoryl-2-pyridinyl)phenyl]-9,9-dimethylacridine
CID 161401343
3-(9,9-dimethyl-10-phenylacridin-3-yl)-9,9-dimethyl-10-phenylacridine
CID 58489784
9,9-dimethyl-10-(6-methyl-3-pyridinyl)acridine
CID 118881708
9,9-dimethyl-10-[9-[2-methyl-4-[phenyl(pyridin-2-yl)phosphoryl]phenyl]carbazol-3-yl]acridine
CID 134194146
9,9-dimethyl-10-[4-[4-methyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]acridine
CID 168805920
10-[3-(9,9-dimethylacridin-10-yl)-5-phenylphenyl]-9,9-dimethylacridine
CID 59399603
10-[4-(2,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-9,9-dimethylacridine
CID 121244961

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine?
The IUPAC name of 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine (CID 135193037) is 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine.
What is the SMILES notation for 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine?
The canonical SMILES for 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine is Cc1ncc(-c2cccc(P(=O)(c3ccccc3)c3ccccc3Cc3ccccc3P(=O)(c3ccccc3)c3cccc(N4c5ccccc5C(C)(C)c5ccccc54)c3)c2)cn1.
What is the InChIKey of 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine?
The InChIKey is MDBMTSHFTIUEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N3O2P2/c1-41-58-39-45(40-59-41)42-22-18-28-49(37-42)63(61,47-24-6-4-7-25-47)55-34-16-10-20-43(55)36-44-21-11-17-35-56(44)64(62,48-26-8-5-9-27-48)50-29-19-23-46(38-50)60-53-32-14-12-30-51(53)57(2,3)52-31-13-15-33-54(52)60/h4-35,37-40H,36H2,1-3H3.
What are the key properties of 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine?
9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine has a molecular weight of 867.97 g/mol, XLogP of 11.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-10-[3-[[2-[[2-[[3-(2-methylpyrimidin-5-yl)phenyl]-phenylphosphoryl]phenyl]methyl]phenyl]-phenylphosphoryl]phenyl]acridine is sourced from PubChem (CID 135193037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).