10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide

C57H42NOPS — CID 139305201

IUPAC10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc(P2(=O)c3ccccc3S(c3ccccc3)(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C57H42NOPS/c1-39-29-35-51-49(37-39)57(47-23-11-9-21-45(47)46-22-10-12-24-48(46)57)50-38-40(2)30-36-52(50)58(51)41-31-33-42(34-32-41)60(59)53-25-13-15-27-55(53)61(43-17-5-3-6-18-43,44-19-7-4-8-20-44)56-28-16-14-26-54(56)60/h3-38H,1-2H3
InChIKeyXBQSVSPJHKTKBC-UHFFFAOYSA-N
MW820.01 g/mol
LogP13.74
Rot. Bonds4

About 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide

10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide (PubChem CID 139305201) has the molecular formula C57H42NOPS and a molecular weight of 820.01 g/mol. Its IUPAC name is 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide.

Molecular Properties

Compound Name10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
PubChem CID139305201
Molecular FormulaC57H42NOPS
Molecular Weight820.01 g/mol
Exact Mass819.27
IUPAC Name10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
SMILESCc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc(P2(=O)c3ccccc3S(c3ccccc3)(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C57H42NOPS/c1-39-29-35-51-49(37-39)57(47-23-11-9-21-45(47)46-22-10-12-24-48(46)57)50-38-40(2)30-36-52(50)58(51)41-31-33-42(34-32-41)60(59)53-25-13-15-27-55(53)61(43-17-5-3-6-18-43,44-19-7-4-8-20-44)56-28-16-14-26-54(56)60/h3-38H,1-2H3
InChIKeyXBQSVSPJHKTKBC-UHFFFAOYSA-N
XLogP13.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.01
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(9,9-dimethylacridin-10-yl)phenyl]-5-oxoacridophosphin-10-one;5-[4-(9,9-diphenylacridin-10-yl)phenyl]-5-oxoacridophosphin-10-one
CID 157373920
2-methyl-10-(4-methylphenyl)-9,9-diphenylacridine
CID 58029188
10-[4-(9,10-diphenylacridin-9-yl)phenyl]-2,7-dimethyl-9,9-diphenylacridine
CID 135226075
CID 137451222
CID 137451222
3-chloro-5,5,10-triphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide
CID 139306224
2,2',7'-trimethyl-9,9'-spirobi[fluorene]
CID 20807057
[4-(2-methyl-9,9-diphenyl-7-triphenylsilylacridin-10-yl)phenyl]-triphenylsilane
CID 59470047
10-(10,10-diphenylphenoxathiin-2-yl)-9,9-dimethylacridine
CID 146561088
CID 58389434
CID 58389434
5,10-diphenyl-10-sulfanylidene-3-(2,7,9,9-tetramethylacridin-10-yl)phenophosphazinine
CID 140919817
7-(2-methyl-7-trimethylsilylspiro[acridine-9,9'-fluorene]-10-yl)-3,4-dihydroisochromen-1-one
CID 159197609
10-phenyl-2-[7,7,14,14-tetramethyl-5-(10-oxo-10-phenylbenzo[b][1,4]benzothiaphosphinin-2-yl)quinolino[2,3-b]acridin-12-yl]benzo[b][1,4]benzothiaphosphinine 10-oxide
CID 130396402

Frequently Asked Questions

What is the IUPAC name of 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?
The IUPAC name of 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide (CID 139305201) is 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide.
What is the SMILES notation for 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?
The canonical SMILES for 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide is Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(C)ccc1N2c1ccc(P2(=O)c3ccccc3S(c3ccccc3)(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?
The InChIKey is XBQSVSPJHKTKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42NOPS/c1-39-29-35-51-49(37-39)57(47-23-11-9-21-45(47)46-22-10-12-24-48(46)57)50-38-40(2)30-36-52(50)58(51)41-31-33-42(34-32-41)60(59)53-25-13-15-27-55(53)61(43-17-5-3-6-18-43,44-19-7-4-8-20-44)56-28-16-14-26-54(56)60/h3-38H,1-2H3.
What are the key properties of 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide?
10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide has a molecular weight of 820.01 g/mol, XLogP of 13.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(2,7-dimethylspiro[acridine-9,9'-fluorene]-10-yl)phenyl]-5,5-diphenylbenzo[b][1,4]benzothiaphosphinine 10-oxide is sourced from PubChem (CID 139305201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).