CID 70016726

C27H39LiO6P — CID 70016726

IUPAC—
SMILESCOc1cccc(OC)c1C(=O)Pc1c(OCC(C)C)cc(OCC(C)C)cc1OCC(C)C.[Li]
InChIInChI=1S/C27H39O6P.Li/c1-17(2)14-31-20-12-23(32-15-18(3)4)26(24(13-20)33-16-19(5)6)34-27(28)25-21(29-7)10-9-11-22(25)30-8;/h9-13,17-19,34H,14-16H2,1-8H3;
InChIKeyIPSWDIQIVBHSQS-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.57
Rot. Bonds14

About CID 70016726

CID 70016726 (PubChem CID 70016726) has the molecular formula C27H39LiO6P and a molecular weight of 497.52 g/mol.

Molecular Properties

Compound NameCID 70016726
PubChem CID70016726
Molecular FormulaC27H39LiO6P
Molecular Weight497.52 g/mol
Exact Mass497.26
IUPAC Name—
SMILESCOc1cccc(OC)c1C(=O)Pc1c(OCC(C)C)cc(OCC(C)C)cc1OCC(C)C.[Li]
InChIInChI=1S/C27H39O6P.Li/c1-17(2)14-31-20-12-23(32-15-18(3)4)26(24(13-20)33-16-19(5)6)34-27(28)25-21(29-7)10-9-11-22(25)30-8;/h9-13,17-19,34H,14-16H2,1-8H3;
InChIKeyIPSWDIQIVBHSQS-UHFFFAOYSA-N
XLogP5.57
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(2-methylpropoxy)phenyl]phosphanylmethanone;hydride
CID 173245850
lithium (2-chloro-6-methoxyphenyl)-[2,4,6-tris(2-methylpropoxy)phenyl]phosphanylmethanone
CID 18515183
lithium (2,6-dimethoxyphenyl)-[4-(2-methylpropoxy)phenyl]phosphanylmethanone
CID 18513574
lithium;(2,6-dimethoxyphenyl)-[4-(2-methylpropoxy)phenyl]phosphanylmethanone;hydride
CID 173244504
[2,4-bis(2-methylpropoxy)phenyl]phosphanyl-(2-chloro-6-methoxyphenyl)methanone
CID 18514382
lithium (2,6-dimethoxyphenyl)-(2,4,6-trimethoxyphenyl)phosphanylmethanone
CID 18514898
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(phenylmethoxy)phenyl]phosphanylmethanone;hydride
CID 173245136
lithium (2-chloro-6-methoxyphenyl)-(2,4,6-triethoxyphenyl)phosphanylmethanone
CID 18514587
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tri(butan-2-yloxy)phenyl]phosphanylmethanone;hydride
CID 173245454
lithium;(2-chloro-6-methoxyphenyl)-(2,4,6-triethoxyphenyl)phosphanylmethanone;hydride
CID 173245877
CID 70015745
CID 70015745
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tris(1-ethoxyethoxy)phenyl]phosphanylmethanone;hydride
CID 173245941

Frequently Asked Questions

What is the IUPAC name of CID 70016726?
The IUPAC name of CID 70016726 (CID 70016726) is not available.
What is the SMILES notation for CID 70016726?
The canonical SMILES for CID 70016726 is COc1cccc(OC)c1C(=O)Pc1c(OCC(C)C)cc(OCC(C)C)cc1OCC(C)C.[Li].
What is the InChIKey of CID 70016726?
The InChIKey is IPSWDIQIVBHSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39O6P.Li/c1-17(2)14-31-20-12-23(32-15-18(3)4)26(24(13-20)33-16-19(5)6)34-27(28)25-21(29-7)10-9-11-22(25)30-8;/h9-13,17-19,34H,14-16H2,1-8H3;.
What are the key properties of CID 70016726?
CID 70016726 has a molecular weight of 497.52 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70016726 is sourced from PubChem (CID 70016726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).