4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol

C46H46O4 — CID 122373316

IUPAC4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(O)(c3ccccc3)c3ccccc3)c2O)c(O)c(C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C46H46O4/c1-43(2,3)35-27-37(41(47)39(29-35)45(49,31-19-11-7-12-20-31)32-21-13-8-14-22-32)38-28-36(44(4,5)6)30-40(42(38)48)46(50,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-30,47-50H,1-6H3
InChIKeyRCMXTKMSQPRFJS-UHFFFAOYSA-N
MW662.87 g/mol
LogP9.93
Rot. Bonds7

About 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol

4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol (PubChem CID 122373316) has the molecular formula C46H46O4 and a molecular weight of 662.87 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol
PubChem CID122373316
Molecular FormulaC46H46O4
Molecular Weight662.87 g/mol
Exact Mass662.34
IUPAC Name4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol
SMILESCC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(O)(c3ccccc3)c3ccccc3)c2O)c(O)c(C(O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C46H46O4/c1-43(2,3)35-27-37(41(47)39(29-35)45(49,31-19-11-7-12-20-31)32-21-13-8-14-22-32)38-28-36(44(4,5)6)30-40(42(38)48)46(50,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-30,47-50H,1-6H3
InChIKeyRCMXTKMSQPRFJS-UHFFFAOYSA-N
XLogP9.93
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol?
The IUPAC name of 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol (CID 122373316) is 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(O)(c3ccccc3)c3ccccc3)c2O)c(O)c(C(O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol?
The InChIKey is RCMXTKMSQPRFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46O4/c1-43(2,3)35-27-37(41(47)39(29-35)45(49,31-19-11-7-12-20-31)32-21-13-8-14-22-32)38-28-36(44(4,5)6)30-40(42(38)48)46(50,33-23-15-9-16-24-33)34-25-17-10-18-26-34/h7-30,47-50H,1-6H3.
What are the key properties of 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol?
4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol has a molecular weight of 662.87 g/mol, XLogP of 9.93, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[5-tert-butyl-2-hydroxy-3-[hydroxy(diphenyl)methyl]phenyl]-6-[hydroxy(diphenyl)methyl]phenol is sourced from PubChem (CID 122373316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).