sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate

C32H26NaO4P — CID 153309754

IUPACsodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate
SMILESO=P([O-])(O/C1=C/c2ccccc2CCc2ccccc21)O/C1=C/c2ccccc2CCc2ccccc21.[Na+]
InChIInChI=1S/C32H27O4P.Na/c33-37(34,35-31-21-27-13-3-1-9-23(27)17-19-25-11-5-7-15-29(25)31)36-32-22-28-14-4-2-10-24(28)18-20-26-12-6-8-16-30(26)32;/h1-16,21-22H,17-20H2,(H,33,34);/q;+1/p-1/b31-21+,32-22+;
InChIKeyXWYICCLMCCIPCU-XGUYBVJSSA-M
MW528.52 g/mol
LogP4.09
Rot. Bonds4

About sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate

sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate (PubChem CID 153309754) has the molecular formula C32H26NaO4P and a molecular weight of 528.52 g/mol. Its IUPAC name is sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate.

Molecular Properties

Compound Namesodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate
PubChem CID153309754
Molecular FormulaC32H26NaO4P
Molecular Weight528.52 g/mol
Exact Mass528.15
IUPAC Namesodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate
SMILESO=P([O-])(O/C1=C/c2ccccc2CCc2ccccc21)O/C1=C/c2ccccc2CCc2ccccc21.[Na+]
InChIInChI=1S/C32H27O4P.Na/c33-37(34,35-31-21-27-13-3-1-9-23(27)17-19-25-11-5-7-15-29(25)31)36-32-22-28-14-4-2-10-24(28)18-20-26-12-6-8-16-30(26)32;/h1-16,21-22H,17-20H2,(H,33,34);/q;+1/p-1/b31-21+,32-22+;
InChIKeyXWYICCLMCCIPCU-XGUYBVJSSA-M
XLogP4.09
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate?
The IUPAC name of sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate (CID 153309754) is sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate.
What is the SMILES notation for sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate?
The canonical SMILES for sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate is O=P([O-])(O/C1=C/c2ccccc2CCc2ccccc21)O/C1=C/c2ccccc2CCc2ccccc21.[Na+].
What is the InChIKey of sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate?
The InChIKey is XWYICCLMCCIPCU-XGUYBVJSSA-M. The full InChI is InChI=1S/C32H27O4P.Na/c33-37(34,35-31-21-27-13-3-1-9-23(27)17-19-25-11-5-7-15-29(25)31)36-32-22-28-14-4-2-10-24(28)18-20-26-12-6-8-16-30(26)32;/h1-16,21-22H,17-20H2,(H,33,34);/q;+1/p-1/b31-21+,32-22+;.
What are the key properties of sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate?
sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate has a molecular weight of 528.52 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis[(2E)-2-tricyclo[10.4.0.04,9]hexadeca-1(16),2,4,6,8,12,14-heptaenyl] phosphate is sourced from PubChem (CID 153309754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).