bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate

C30H18O6P- — CID 172638217

IUPACbis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate
SMILESO=c1c2ccccc2cc(OP(=O)([O-])Oc2cc3ccccc3c(=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C30H19O6P/c31-29-21-11-3-1-9-19(21)17-27(23-13-5-7-15-25(23)29)35-37(33,34)36-28-18-20-10-2-4-12-22(20)30(32)26-16-8-6-14-24(26)28/h1-18H,(H,33,34)/p-1
InChIKeyZWIKIORJXWBCKQ-UHFFFAOYSA-M
MW505.44 g/mol
LogP5.95
Rot. Bonds4

About bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate

bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate (PubChem CID 172638217) has the molecular formula C30H18O6P- and a molecular weight of 505.44 g/mol. Its IUPAC name is bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate.

Molecular Properties

Compound Namebis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate
PubChem CID172638217
Molecular FormulaC30H18O6P-
Molecular Weight505.44 g/mol
Exact Mass505.08
IUPAC Namebis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate
SMILESO=c1c2ccccc2cc(OP(=O)([O-])Oc2cc3ccccc3c(=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C30H19O6P/c31-29-21-11-3-1-9-19(21)17-27(23-13-5-7-15-25(23)29)35-37(33,34)36-28-18-20-10-2-4-12-22(20)30(32)26-16-8-6-14-24(26)28/h1-18H,(H,33,34)/p-1
InChIKeyZWIKIORJXWBCKQ-UHFFFAOYSA-M
XLogP5.95
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate?
The IUPAC name of bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate (CID 172638217) is bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate.
What is the SMILES notation for bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate?
The canonical SMILES for bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate is O=c1c2ccccc2cc(OP(=O)([O-])Oc2cc3ccccc3c(=O)c3ccccc23)c2ccccc12.
What is the InChIKey of bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate?
The InChIKey is ZWIKIORJXWBCKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H19O6P/c31-29-21-11-3-1-9-19(21)17-27(23-13-5-7-15-25(23)29)35-37(33,34)36-28-18-20-10-2-4-12-22(20)30(32)26-16-8-6-14-24(26)28/h1-18H,(H,33,34)/p-1.
What are the key properties of bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate?
bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate has a molecular weight of 505.44 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-oxo-9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl) phosphate is sourced from PubChem (CID 172638217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).