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

C34H17F26OP — CID 101073317

IUPAC1-[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
SMILESO=P(c1ccccc1)(c1ccc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C34H17F26OP/c35-23(36,25(39,40)27(43,44)29(47,48)31(51,52)33(55,56)57)16-14-18-6-10-21(11-7-18)62(61,20-4-2-1-3-5-20)22-12-8-19(9-13-22)15-17-24(37,38)26(41,42)28(45,46)30(49,50)32(53,54)34(58,59)60/h1-17H/b16-14+,17-15+
InChIKeyGPTCKYTYUAINCB-YXLFCKQPSA-N
MW966.43 g/mol
LogP12.83
Rot. Bonds15

About 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

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 (PubChem CID 101073317) has the molecular formula C34H17F26OP and a molecular weight of 966.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID101073317
Molecular FormulaC34H17F26OP
Molecular Weight966.43 g/mol
Exact Mass966.06
IUPAC Name1-[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
SMILESO=P(c1ccccc1)(c1ccc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C34H17F26OP/c35-23(36,25(39,40)27(43,44)29(47,48)31(51,52)33(55,56)57)16-14-18-6-10-21(11-7-18)62(61,20-4-2-1-3-5-20)22-12-8-19(9-13-22)15-17-24(37,38)26(41,42)28(45,46)30(49,50)32(53,54)34(58,59)60/h1-17H/b16-14+,17-15+
InChIKeyGPTCKYTYUAINCB-YXLFCKQPSA-N
XLogP12.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.43
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=P(c1ccccc1)(c1ccc(/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1)c1ccc(/C=C/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-[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?
The InChIKey is GPTCKYTYUAINCB-YXLFCKQPSA-N. The full InChI is InChI=1S/C34H17F26OP/c35-23(36,25(39,40)27(43,44)29(47,48)31(51,52)33(55,56)57)16-14-18-6-10-21(11-7-18)62(61,20-4-2-1-3-5-20)22-12-8-19(9-13-22)15-17-24(37,38)26(41,42)28(45,46)30(49,50)32(53,54)34(58,59)60/h1-17H/b16-14+,17-15+.
What are the key properties of 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?
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 has a molecular weight of 966.43 g/mol, XLogP of 12.83, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101073317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).