1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene

C54H52F10O — CID 56988945

IUPAC1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene
SMILESFC(F)(F)C(F)(F)CCCCCCc1ccc(C(OC(c2ccccc2)(c2ccccc2)c2ccc(CCCCCCC(F)(F)C(F)(F)F)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H52F10O/c55-49(56,53(59,60)61)39-19-3-1-9-21-41-31-35-47(36-32-41)51(43-23-11-5-12-24-43,44-25-13-6-14-26-44)65-52(45-27-15-7-16-28-45,46-29-17-8-18-30-46)48-37-33-42(34-38-48)22-10-2-4-20-40-50(57,58)54(62,63)64/h5-8,11-18,23-38H,1-4,9-10,19-22,39-40H2
InChIKeyCVOCEEINTBSWJG-UHFFFAOYSA-N
MW906.99 g/mol
LogP16.37
Rot. Bonds22

About 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene

1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene (PubChem CID 56988945) has the molecular formula C54H52F10O and a molecular weight of 906.99 g/mol. Its IUPAC name is 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene.

Molecular Properties

Compound Name1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene
PubChem CID56988945
Molecular FormulaC54H52F10O
Molecular Weight906.99 g/mol
Exact Mass906.39
IUPAC Name1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene
SMILESFC(F)(F)C(F)(F)CCCCCCc1ccc(C(OC(c2ccccc2)(c2ccccc2)c2ccc(CCCCCCC(F)(F)C(F)(F)F)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H52F10O/c55-49(56,53(59,60)61)39-19-3-1-9-21-41-31-35-47(36-32-41)51(43-23-11-5-12-24-43,44-25-13-6-14-26-44)65-52(45-27-15-7-16-28-45,46-29-17-8-18-30-46)48-37-33-42(34-38-48)22-10-2-4-20-40-50(57,58)54(62,63)64/h5-8,11-18,23-38H,1-4,9-10,19-22,39-40H2
InChIKeyCVOCEEINTBSWJG-UHFFFAOYSA-N
XLogP16.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.99
LogP ≤ 516.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene?
The IUPAC name of 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene (CID 56988945) is 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene.
What is the SMILES notation for 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene?
The canonical SMILES for 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene is FC(F)(F)C(F)(F)CCCCCCc1ccc(C(OC(c2ccccc2)(c2ccccc2)c2ccc(CCCCCCC(F)(F)C(F)(F)F)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene?
The InChIKey is CVOCEEINTBSWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52F10O/c55-49(56,53(59,60)61)39-19-3-1-9-21-41-31-35-47(36-32-41)51(43-23-11-5-12-24-43,44-25-13-6-14-26-44)65-52(45-27-15-7-16-28-45,46-29-17-8-18-30-46)48-37-33-42(34-38-48)22-10-2-4-20-40-50(57,58)54(62,63)64/h5-8,11-18,23-38H,1-4,9-10,19-22,39-40H2.
What are the key properties of 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene?
1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene has a molecular weight of 906.99 g/mol, XLogP of 16.37, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7,8,8,8-pentafluorooctyl)-4-[[[4-(7,7,8,8,8-pentafluorooctyl)phenyl]-diphenylmethoxy]-diphenylmethyl]benzene is sourced from PubChem (CID 56988945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).