6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine

C56H47BNO3P — CID 145073665

IUPAC6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine
SMILESCc1ccccc1-c1c(-c2ccccc2-c2ccccc2)ccc2c(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(P(=O)(c4ccccc4)c4ccccc4)c3)nc3ccccc3c12
InChIInChI=1S/C56H47BNO3P/c1-38-21-15-16-28-45(38)52-48(47-30-18-17-29-46(47)39-22-9-6-10-23-39)33-34-50-53(52)49-31-19-20-32-51(49)58-54(50)40-35-41(57-60-55(2,3)56(4,5)61-57)37-44(36-40)62(59,42-24-11-7-12-25-42)43-26-13-8-14-27-43/h6-37H,1-5H3
InChIKeyRACJXPDNKMXWEW-UHFFFAOYSA-N
MW823.78 g/mol
LogP12.30
Rot. Bonds8

About 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine

6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine (PubChem CID 145073665) has the molecular formula C56H47BNO3P and a molecular weight of 823.78 g/mol. Its IUPAC name is 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine.

Molecular Properties

Compound Name6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine
PubChem CID145073665
Molecular FormulaC56H47BNO3P
Molecular Weight823.78 g/mol
Exact Mass823.34
IUPAC Name6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine
SMILESCc1ccccc1-c1c(-c2ccccc2-c2ccccc2)ccc2c(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(P(=O)(c4ccccc4)c4ccccc4)c3)nc3ccccc3c12
InChIInChI=1S/C56H47BNO3P/c1-38-21-15-16-28-45(38)52-48(47-30-18-17-29-46(47)39-22-9-6-10-23-39)33-34-50-53(52)49-31-19-20-32-51(49)58-54(50)40-35-41(57-60-55(2,3)56(4,5)61-57)37-44(36-40)62(59,42-24-11-7-12-25-42)43-26-13-8-14-27-43/h6-37H,1-5H3
InChIKeyRACJXPDNKMXWEW-UHFFFAOYSA-N
XLogP12.30
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.78
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine with MolForge

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Related Compounds

8-Diphenylphosphoryl-4-phenyl-2-[4-(trifluoromethyl)phenyl]quinoline
CID 145966319
8-Diphenylphosphoryl-2-naphthalen-1-yl-4-phenylquinoline
CID 145967456
8-Diphenylphosphoryl-4-(4-methylphenyl)-2-phenylquinoline
CID 145972152
8-Diphenylphosphoryl-2,4-diphenylquinoline
CID 145977441
8-Diphenylphosphoryl-2-(4-fluorophenyl)-4-phenylquinoline
CID 145978485
8-Diphenylphosphoryl-4-(4-fluorophenyl)-2-phenylquinoline
CID 155536046
8-Diphenylphosphoryl-2-naphthalen-2-yl-4-phenylquinoline
CID 155556923
2-Phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 53629011
10-Phenyl-9-(2,4,6-trimethylphenyl)acridin-10-ium
CID 74766004
6-Diphenylphosphoryl-2-methyl-8-(trifluoromethyl)phenanthridine
CID 134849928
6-Bis[4-(trifluoromethyl)phenyl]phosphoryl-2,8-dimethylphenanthridine
CID 134850227
2-[1-(4-Fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-8-methylquinoline
CID 155934373

Frequently Asked Questions

What is the IUPAC name of 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine?
The IUPAC name of 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine (CID 145073665) is 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine.
What is the SMILES notation for 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine?
The canonical SMILES for 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine is Cc1ccccc1-c1c(-c2ccccc2-c2ccccc2)ccc2c(-c3cc(B4OC(C)(C)C(C)(C)O4)cc(P(=O)(c4ccccc4)c4ccccc4)c3)nc3ccccc3c12.
What is the InChIKey of 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine?
The InChIKey is RACJXPDNKMXWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BNO3P/c1-38-21-15-16-28-45(38)52-48(47-30-18-17-29-46(47)39-22-9-6-10-23-39)33-34-50-53(52)49-31-19-20-32-51(49)58-54(50)40-35-41(57-60-55(2,3)56(4,5)61-57)37-44(36-40)62(59,42-24-11-7-12-25-42)43-26-13-8-14-27-43/h6-37H,1-5H3.
What are the key properties of 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine?
6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine has a molecular weight of 823.78 g/mol, XLogP of 12.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-diphenylphosphoryl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-10-(2-methylphenyl)-9-(2-phenylphenyl)phenanthridine is sourced from PubChem (CID 145073665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).