10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene]

C33H34NO4P — CID 176894163

IUPAC10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene]
SMILESCCOP(=O)(CCCCN1c2ccccc2C2(c3ccccc3Oc3ccccc32)c2ccccc21)OCC
InChIInChI=1S/C33H34NO4P/c1-3-36-39(35,37-4-2)24-14-13-23-34-29-19-9-5-15-25(29)33(26-16-6-10-20-30(26)34)27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)33/h5-12,15-22H,3-4,13-14,23-24H2,1-2H3
InChIKeyVGGGMJWUPVKWQN-UHFFFAOYSA-N
MW539.61 g/mol
LogP8.67
Rot. Bonds9

About 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene]

10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene] (PubChem CID 176894163) has the molecular formula C33H34NO4P and a molecular weight of 539.61 g/mol. Its IUPAC name is 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene].

Molecular Properties

Compound Name10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene]
PubChem CID176894163
Molecular FormulaC33H34NO4P
Molecular Weight539.61 g/mol
Exact Mass539.22
IUPAC Name10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene]
SMILESCCOP(=O)(CCCCN1c2ccccc2C2(c3ccccc3Oc3ccccc32)c2ccccc21)OCC
InChIInChI=1S/C33H34NO4P/c1-3-36-39(35,37-4-2)24-14-13-23-34-29-19-9-5-15-25(29)33(26-16-6-10-20-30(26)34)27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)33/h5-12,15-22H,3-4,13-14,23-24H2,1-2H3
InChIKeyVGGGMJWUPVKWQN-UHFFFAOYSA-N
XLogP8.67
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene]?
The IUPAC name of 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene] (CID 176894163) is 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene].
What is the SMILES notation for 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene]?
The canonical SMILES for 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene] is CCOP(=O)(CCCCN1c2ccccc2C2(c3ccccc3Oc3ccccc32)c2ccccc21)OCC.
What is the InChIKey of 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene]?
The InChIKey is VGGGMJWUPVKWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34NO4P/c1-3-36-39(35,37-4-2)24-14-13-23-34-29-19-9-5-15-25(29)33(26-16-6-10-20-30(26)34)27-17-7-11-21-31(27)38-32-22-12-8-18-28(32)33/h5-12,15-22H,3-4,13-14,23-24H2,1-2H3.
What are the key properties of 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene]?
10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene] has a molecular weight of 539.61 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-diethoxyphosphorylbutyl)spiro[acridine-9,9'-xanthene] is sourced from PubChem (CID 176894163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).