4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene]

C43H31OP — CID 155239128

IUPAC4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene]
SMILESCP(C)(=O)c1cccc(-c2cccc(-c3cccc4c3-c3cc5ccccc5cc3C43c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C43H31OP/c1-45(2,44)33-17-10-15-29(25-33)28-14-9-16-32(24-28)34-20-11-23-40-42(34)37-26-30-12-3-4-13-31(30)27-41(37)43(40)38-21-7-5-18-35(38)36-19-6-8-22-39(36)43/h3-27H,1-2H3
InChIKeyNGVVZLXXSNSORH-UHFFFAOYSA-N
MW594.69 g/mol
LogP10.77
Rot. Bonds3

About 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene]

4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene] (PubChem CID 155239128) has the molecular formula C43H31OP and a molecular weight of 594.69 g/mol. Its IUPAC name is 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene].

Molecular Properties

Compound Name4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene]
PubChem CID155239128
Molecular FormulaC43H31OP
Molecular Weight594.69 g/mol
Exact Mass594.21
IUPAC Name4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene]
SMILESCP(C)(=O)c1cccc(-c2cccc(-c3cccc4c3-c3cc5ccccc5cc3C43c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C43H31OP/c1-45(2,44)33-17-10-15-29(25-33)28-14-9-16-32(24-28)34-20-11-23-40-42(34)37-26-30-12-3-4-13-31(30)27-41(37)43(40)38-21-7-5-18-35(38)36-19-6-8-22-39(36)43/h3-27H,1-2H3
InChIKeyNGVVZLXXSNSORH-UHFFFAOYSA-N
XLogP10.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene]?
The IUPAC name of 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene] (CID 155239128) is 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene].
What is the SMILES notation for 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene]?
The canonical SMILES for 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene] is CP(C)(=O)c1cccc(-c2cccc(-c3cccc4c3-c3cc5ccccc5cc3C43c4ccccc4-c4ccccc43)c2)c1.
What is the InChIKey of 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene]?
The InChIKey is NGVVZLXXSNSORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31OP/c1-45(2,44)33-17-10-15-29(25-33)28-14-9-16-32(24-28)34-20-11-23-40-42(34)37-26-30-12-3-4-13-31(30)27-41(37)43(40)38-21-7-5-18-35(38)36-19-6-8-22-39(36)43/h3-27H,1-2H3.
What are the key properties of 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene]?
4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene] has a molecular weight of 594.69 g/mol, XLogP of 10.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-dimethylphosphorylphenyl)phenyl]spiro[benzo[b]fluorene-11,9'-fluorene] is sourced from PubChem (CID 155239128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).