2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide

C41H35NO2P2 — CID 122478627

IUPAC2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide
SMILESCC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)ccc(CC(N)=O)c21
InChIInChI=1S/C41H35NO2P2/c1-41(2)34-24-15-25-35(45(30-16-7-3-8-17-30)31-18-9-4-10-19-31)39(34)44-40-36(27-26-29(38(40)41)28-37(42)43)46(32-20-11-5-12-21-32)33-22-13-6-14-23-33/h3-27H,28H2,1-2H3,(H2,42,43)
InChIKeyVWQWKSGOEIPETI-UHFFFAOYSA-N
MW635.68 g/mol
LogP6.66
Rot. Bonds8

About 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide

2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide (PubChem CID 122478627) has the molecular formula C41H35NO2P2 and a molecular weight of 635.68 g/mol. Its IUPAC name is 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide.

Molecular Properties

Compound Name2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide
PubChem CID122478627
Molecular FormulaC41H35NO2P2
Molecular Weight635.68 g/mol
Exact Mass635.21
IUPAC Name2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide
SMILESCC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)ccc(CC(N)=O)c21
InChIInChI=1S/C41H35NO2P2/c1-41(2)34-24-15-25-35(45(30-16-7-3-8-17-30)31-18-9-4-10-19-31)39(34)44-40-36(27-26-29(38(40)41)28-37(42)43)46(32-20-11-5-12-21-32)33-22-13-6-14-23-33/h3-27H,28H2,1-2H3,(H2,42,43)
InChIKeyVWQWKSGOEIPETI-UHFFFAOYSA-N
XLogP6.66
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.68
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide?
The IUPAC name of 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide (CID 122478627) is 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide.
What is the SMILES notation for 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide?
The canonical SMILES for 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide is CC1(C)c2cccc(P(c3ccccc3)c3ccccc3)c2Oc2c(P(c3ccccc3)c3ccccc3)ccc(CC(N)=O)c21.
What is the InChIKey of 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide?
The InChIKey is VWQWKSGOEIPETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO2P2/c1-41(2)34-24-15-25-35(45(30-16-7-3-8-17-30)31-18-9-4-10-19-31)39(34)44-40-36(27-26-29(38(40)41)28-37(42)43)46(32-20-11-5-12-21-32)33-22-13-6-14-23-33/h3-27H,28H2,1-2H3,(H2,42,43).
What are the key properties of 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide?
2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide has a molecular weight of 635.68 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(diphenylphosphanyl)-9,9-dimethylxanthen-1-yl]acetamide is sourced from PubChem (CID 122478627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).