[7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol

C50H28F12O2 — CID 146161747

IUPAC[7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc2cccc3c4c(C(O)(c5ccc(C(F)(F)F)cc5)c5ccc(C(F)(F)F)cc5)ccc5cccc(c1c23)c54
InChIInChI=1S/C50H28F12O2/c51-47(52,53)33-17-9-29(10-18-33)45(63,30-11-19-34(20-12-30)48(54,55)56)39-26-8-28-4-2-6-38-42(28)43(39)37-5-1-3-27-7-25-40(44(38)41(27)37)46(64,31-13-21-35(22-14-31)49(57,58)59)32-15-23-36(24-16-32)50(60,61)62/h1-26,63-64H
InChIKeyQFURISOJRRMDGR-UHFFFAOYSA-N
MW888.75 g/mol
LogP14.38
Rot. Bonds6

About [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol

[7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol (PubChem CID 146161747) has the molecular formula C50H28F12O2 and a molecular weight of 888.75 g/mol. Its IUPAC name is [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol.

Molecular Properties

Compound Name[7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol
PubChem CID146161747
Molecular FormulaC50H28F12O2
Molecular Weight888.75 g/mol
Exact Mass888.19
IUPAC Name[7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol
SMILESOC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc2cccc3c4c(C(O)(c5ccc(C(F)(F)F)cc5)c5ccc(C(F)(F)F)cc5)ccc5cccc(c1c23)c54
InChIInChI=1S/C50H28F12O2/c51-47(52,53)33-17-9-29(10-18-33)45(63,30-11-19-34(20-12-30)48(54,55)56)39-26-8-28-4-2-6-38-42(28)43(39)37-5-1-3-27-7-25-40(44(38)41(27)37)46(64,31-13-21-35(22-14-31)49(57,58)59)32-15-23-36(24-16-32)50(60,61)62/h1-26,63-64H
InChIKeyQFURISOJRRMDGR-UHFFFAOYSA-N
XLogP14.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.75
LogP ≤ 514.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
The IUPAC name of [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol (CID 146161747) is [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol.
What is the SMILES notation for [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
The canonical SMILES for [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol is OC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)c1ccc2cccc3c4c(C(O)(c5ccc(C(F)(F)F)cc5)c5ccc(C(F)(F)F)cc5)ccc5cccc(c1c23)c54.
What is the InChIKey of [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
The InChIKey is QFURISOJRRMDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28F12O2/c51-47(52,53)33-17-9-29(10-18-33)45(63,30-11-19-34(20-12-30)48(54,55)56)39-26-8-28-4-2-6-38-42(28)43(39)37-5-1-3-27-7-25-40(44(38)41(27)37)46(64,31-13-21-35(22-14-31)49(57,58)59)32-15-23-36(24-16-32)50(60,61)62/h1-26,63-64H.
What are the key properties of [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol?
[7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol has a molecular weight of 888.75 g/mol, XLogP of 14.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[hydroxy-bis[4-(trifluoromethyl)phenyl]methyl]perylen-1-yl]-bis[4-(trifluoromethyl)phenyl]methanol is sourced from PubChem (CID 146161747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).