heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)

C238H308F21O28P7 — CID 171926387

IUPACheptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)
SMILESCCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/7C22H23O2P.7C12H21F3O2/c7*1-3-23-18-10-14-21(15-11-18)25(20-8-6-5-7-9-20)22-16-12-19(13-17-22)24-4-2;7*13-12(14,15)10-8-6-4-2-1-3-5-7-9-11(16)17/h7*5-17H,3-4H2,1-2H3;7*1-10H2,(H,16,17)
InChIKeyVDIUUFGYHPVCLD-UHFFFAOYSA-N
MW4232.83 g/mol
LogP61.44
Rot. Bonds119

About heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)

heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid) (PubChem CID 171926387) has the molecular formula C238H308F21O28P7 and a molecular weight of 4232.83 g/mol. Its IUPAC name is heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid).

Molecular Properties

Compound Nameheptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)
PubChem CID171926387
Molecular FormulaC238H308F21O28P7
Molecular Weight4232.83 g/mol
Exact Mass4230.05
IUPAC Nameheptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)
SMILESCCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F
InChIInChI=1S/7C22H23O2P.7C12H21F3O2/c7*1-3-23-18-10-14-21(15-11-18)25(20-8-6-5-7-9-20)22-16-12-19(13-17-22)24-4-2;7*13-12(14,15)10-8-6-4-2-1-3-5-7-9-11(16)17/h7*5-17H,3-4H2,1-2H3;7*1-10H2,(H,16,17)
InChIKeyVDIUUFGYHPVCLD-UHFFFAOYSA-N
XLogP61.44
TPSA390.32 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds119
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004232.83
LogP ≤ 561.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)?
The IUPAC name of heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid) (CID 171926387) is heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid).
What is the SMILES notation for heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)?
The canonical SMILES for heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid) is CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.CCOc1ccc(P(c2ccccc2)c2ccc(OCC)cc2)cc1.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.O=C(O)CCCCCCCCCCC(F)(F)F.
What is the InChIKey of heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)?
The InChIKey is VDIUUFGYHPVCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/7C22H23O2P.7C12H21F3O2/c7*1-3-23-18-10-14-21(15-11-18)25(20-8-6-5-7-9-20)22-16-12-19(13-17-22)24-4-2;7*13-12(14,15)10-8-6-4-2-1-3-5-7-9-11(16)17/h7*5-17H,3-4H2,1-2H3;7*1-10H2,(H,16,17).
What are the key properties of heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid)?
heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid) has a molecular weight of 4232.83 g/mol, XLogP of 61.44, 119 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(bis(4-ethoxyphenyl)-phenylphosphane);heptakis(12,12,12-trifluorododecanoic acid) is sourced from PubChem (CID 171926387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).