4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde

C39H42O6 — CID 162639597

IUPAC4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde
SMILESCC(C)(C)c1c(C=O)ccc(-c2cc(-c3ccc(C=O)c(C(C)(C)C)c3O)cc(-c3ccc(C=O)c(C(C)(C)C)c3O)c2)c1O
InChIInChI=1S/C39H42O6/c1-37(2,3)31-22(19-40)10-13-28(34(31)43)25-16-26(29-14-11-23(20-41)32(35(29)44)38(4,5)6)18-27(17-25)30-15-12-24(21-42)33(36(30)45)39(7,8)9/h10-21,43-45H,1-9H3
InChIKeyBKKGPYXZGVMIIP-UHFFFAOYSA-N
MW606.76 g/mol
LogP9.13
Rot. Bonds6

About 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde

4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde (PubChem CID 162639597) has the molecular formula C39H42O6 and a molecular weight of 606.76 g/mol. Its IUPAC name is 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde.

Molecular Properties

Compound Name4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde
PubChem CID162639597
Molecular FormulaC39H42O6
Molecular Weight606.76 g/mol
Exact Mass606.30
IUPAC Name4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde
SMILESCC(C)(C)c1c(C=O)ccc(-c2cc(-c3ccc(C=O)c(C(C)(C)C)c3O)cc(-c3ccc(C=O)c(C(C)(C)C)c3O)c2)c1O
InChIInChI=1S/C39H42O6/c1-37(2,3)31-22(19-40)10-13-28(34(31)43)25-16-26(29-14-11-23(20-41)32(35(29)44)38(4,5)6)18-27(17-25)30-15-12-24(21-42)33(36(30)45)39(7,8)9/h10-21,43-45H,1-9H3
InChIKeyBKKGPYXZGVMIIP-UHFFFAOYSA-N
XLogP9.13
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.76
LogP ≤ 59.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde?
The IUPAC name of 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde (CID 162639597) is 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde.
What is the SMILES notation for 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde?
The canonical SMILES for 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde is CC(C)(C)c1c(C=O)ccc(-c2cc(-c3ccc(C=O)c(C(C)(C)C)c3O)cc(-c3ccc(C=O)c(C(C)(C)C)c3O)c2)c1O.
What is the InChIKey of 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde?
The InChIKey is BKKGPYXZGVMIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42O6/c1-37(2,3)31-22(19-40)10-13-28(34(31)43)25-16-26(29-14-11-23(20-41)32(35(29)44)38(4,5)6)18-27(17-25)30-15-12-24(21-42)33(36(30)45)39(7,8)9/h10-21,43-45H,1-9H3.
What are the key properties of 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde?
4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde has a molecular weight of 606.76 g/mol, XLogP of 9.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(3-tert-butyl-4-formyl-2-hydroxyphenyl)phenyl]-2-tert-butyl-3-hydroxybenzaldehyde is sourced from PubChem (CID 162639597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).