1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene

C34H17F30O3P — CID 10887655

IUPAC1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene
SMILESO=P(c1ccccc1)(c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C34H17F30O3P/c35-21(36,23(39,40)25(43,44)27(47,48)29(51,52)31(55,56)33(59,60)61)14-66-16-6-10-19(11-7-16)68(65,18-4-2-1-3-5-18)20-12-8-17(9-13-20)67-15-22(37,38)24(41,42)26(45,46)28(49,50)30(53,54)32(57,58)34(62,63)64/h1-13H,14-15H2
InChIKeyHBJIFYSMEHNBMW-UHFFFAOYSA-N
MW1074.42 g/mol
LogP12.83
Rot. Bonds19

About 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene

1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene (PubChem CID 10887655) has the molecular formula C34H17F30O3P and a molecular weight of 1074.42 g/mol. Its IUPAC name is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene.

Molecular Properties

Compound Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene
PubChem CID10887655
Molecular FormulaC34H17F30O3P
Molecular Weight1074.42 g/mol
Exact Mass1074.04
IUPAC Name1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene
SMILESO=P(c1ccccc1)(c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C34H17F30O3P/c35-21(36,23(39,40)25(43,44)27(47,48)29(51,52)31(55,56)33(59,60)61)14-66-16-6-10-19(11-7-16)68(65,18-4-2-1-3-5-18)20-12-8-17(9-13-20)67-15-22(37,38)24(41,42)26(45,46)28(49,50)30(53,54)32(57,58)34(62,63)64/h1-13H,14-15H2
InChIKeyHBJIFYSMEHNBMW-UHFFFAOYSA-N
XLogP12.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001074.42
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene with MolForge

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Related Compounds

4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]phenol
CID 54382893
1-diphenylphosphoryl-4-phenylmethoxybenzene
CID 86086109
1-[phenyl-[4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]phenyl]phosphoryl]-4-[(E)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-enyl]benzene
CID 101073317
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxybenzene
CID 86232636
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecoxy)aniline
CID 91941222
3-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptoxy)thiophene
CID 46934302
4-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]benzoyl chloride
CID 54183533
1-[4-[4-[3,5-bis(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl]phenyl]phenyl]-3,5-bis(2,2,3,3,3-pentafluoropropoxy)benzene
CID 167303520
2-fluoro-4-[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]benzonitrile
CID 101497715
diphenylphosphorylbenzene;terbium
CID 86595283
4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-2,6-dimethylphenol
CID 118215227
4-[2,2,3,3,4,4-hexafluoro-5-(4-formylphenoxy)pentoxy]benzaldehyde
CID 19038420

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene?
The IUPAC name of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene (CID 10887655) is 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene.
What is the SMILES notation for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene?
The canonical SMILES for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene is O=P(c1ccccc1)(c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene?
The InChIKey is HBJIFYSMEHNBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17F30O3P/c35-21(36,23(39,40)25(43,44)27(47,48)29(51,52)31(55,56)33(59,60)61)14-66-16-6-10-19(11-7-16)68(65,18-4-2-1-3-5-18)20-12-8-17(9-13-20)67-15-22(37,38)24(41,42)26(45,46)28(49,50)30(53,54)32(57,58)34(62,63)64/h1-13H,14-15H2.
What are the key properties of 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene?
1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene has a molecular weight of 1074.42 g/mol, XLogP of 12.83, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)-4-[[4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctoxy)phenyl]-phenylphosphoryl]benzene is sourced from PubChem (CID 10887655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).