trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate

C16H13Na3O6P2 — CID 139611466

IUPACtrisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate
SMILESO=P([O-])([O-])C(CC#Cc1ccc(-c2ccccc2)cc1)P(=O)([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H16O6P2.3Na/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,8H2,(H2,17,18,19)(H2,20,21,22);;;/q;3*+1/p-3
InChIKeyRTZYVKLCYMSNPD-UHFFFAOYSA-K
MW432.19 g/mol
LogP-8.11
Rot. Bonds4

About trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate

trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate (PubChem CID 139611466) has the molecular formula C16H13Na3O6P2 and a molecular weight of 432.19 g/mol. Its IUPAC name is trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate.

Molecular Properties

Compound Nametrisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate
PubChem CID139611466
Molecular FormulaC16H13Na3O6P2
Molecular Weight432.19 g/mol
Exact Mass431.99
IUPAC Nametrisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate
SMILESO=P([O-])([O-])C(CC#Cc1ccc(-c2ccccc2)cc1)P(=O)([O-])O.[Na+].[Na+].[Na+]
InChIInChI=1S/C16H16O6P2.3Na/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,8H2,(H2,17,18,19)(H2,20,21,22);;;/q;3*+1/p-3
InChIKeyRTZYVKLCYMSNPD-UHFFFAOYSA-K
XLogP-8.11
TPSA123.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.19
LogP ≤ 5-8.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1-phenyl-4-(4,4,4-trifluorobut-1-ynyl)benzene
CID 102334519
6-(4-phenylphenyl)hex-5-ynoic acid
CID 15588906
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
CID 139662703
1,1'-biphenyl;neodymium(3+);phosphate
CID 87071793
4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
CID 11358016
2-[[4-(4-methylsulfanylphenyl)phenyl]sulfonylamino]-5-phenylpent-4-ynoic acid
CID 15484680
(2R)-2-amino-5-phenylpent-4-ynoic acid
CID 15817185
1,3,5-tris[4-(2-phenylethynyl)phenyl]benzene
CID 15640933
4-methylpent-1-ynylbenzene
CID 12861410
1-phenyl-3-[2-(4-phenylphenyl)ethynyl]benzene
CID 59475328
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443

Frequently Asked Questions

What is the IUPAC name of trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate?
The IUPAC name of trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate (CID 139611466) is trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate.
What is the SMILES notation for trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate?
The canonical SMILES for trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate is O=P([O-])([O-])C(CC#Cc1ccc(-c2ccccc2)cc1)P(=O)([O-])O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate?
The InChIKey is RTZYVKLCYMSNPD-UHFFFAOYSA-K. The full InChI is InChI=1S/C16H16O6P2.3Na/c17-23(18,19)16(24(20,21)22)8-4-5-13-9-11-15(12-10-13)14-6-2-1-3-7-14;;;/h1-3,6-7,9-12,16H,8H2,(H2,17,18,19)(H2,20,21,22);;;/q;3*+1/p-3.
What are the key properties of trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate?
trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate has a molecular weight of 432.19 g/mol, XLogP of -8.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;hydroxy-[4-(4-phenylphenyl)-1-phosphonatobut-3-ynyl]phosphinate is sourced from PubChem (CID 139611466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).