5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene

C58H70O4 — CID 140601754

IUPAC5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(C)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCC#C)c2OCC#C)c1OCC#C
InChIInChI=1S/C58H70O4/c1-19-24-59-51-39(6)28-47(55(7,8)9)33-41(51)29-43-35-49(57(13,14)15)37-45(53(43)61-26-21-3)31-46-38-50(58(16,17)18)36-44(54(46)62-27-22-4)30-42-34-48(56(10,11)12)32-40(23-5)52(42)60-25-20-2/h1-4,28,32-38H,23-27,29-31H2,5-18H3
InChIKeyZULZLRHZAFPWFG-UHFFFAOYSA-N
MW831.19 g/mol
LogP12.57
Rot. Bonds15

About 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene

5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene (PubChem CID 140601754) has the molecular formula C58H70O4 and a molecular weight of 831.19 g/mol. Its IUPAC name is 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene
PubChem CID140601754
Molecular FormulaC58H70O4
Molecular Weight831.19 g/mol
Exact Mass830.53
IUPAC Name5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(C)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCC#C)c2OCC#C)c1OCC#C
InChIInChI=1S/C58H70O4/c1-19-24-59-51-39(6)28-47(55(7,8)9)33-41(51)29-43-35-49(57(13,14)15)37-45(53(43)61-26-21-3)31-46-38-50(58(16,17)18)36-44(54(46)62-27-22-4)30-42-34-48(56(10,11)12)32-40(23-5)52(42)60-25-20-2/h1-4,28,32-38H,23-27,29-31H2,5-18H3
InChIKeyZULZLRHZAFPWFG-UHFFFAOYSA-N
XLogP12.57
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.19
LogP ≤ 512.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene?
The IUPAC name of 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene (CID 140601754) is 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene.
What is the SMILES notation for 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene?
The canonical SMILES for 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene is C#CCOc1c(C)cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(CC)c3OCC#C)c2OCC#C)c1OCC#C.
What is the InChIKey of 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene?
The InChIKey is ZULZLRHZAFPWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H70O4/c1-19-24-59-51-39(6)28-47(55(7,8)9)33-41(51)29-43-35-49(57(13,14)15)37-45(53(43)61-26-21-3)31-46-38-50(58(16,17)18)36-44(54(46)62-27-22-4)30-42-34-48(56(10,11)12)32-40(23-5)52(42)60-25-20-2/h1-4,28,32-38H,23-27,29-31H2,5-18H3.
What are the key properties of 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene?
5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene has a molecular weight of 831.19 g/mol, XLogP of 12.57, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[[5-tert-butyl-3-[[5-tert-butyl-3-[(5-tert-butyl-3-ethyl-2-prop-2-ynoxyphenyl)methyl]-2-prop-2-ynoxyphenyl]methyl]-2-prop-2-ynoxyphenyl]methyl]-3-methyl-2-prop-2-ynoxybenzene is sourced from PubChem (CID 140601754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).