1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene

C77H84O2 — CID 157373203

IUPAC1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene
SMILESCc1ccc(C(c2ccc(OCC#CC#CCOc3ccc(C(c4ccc(C(C)(C)C)cc4)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C77H84O2/c1-55-21-23-61(24-22-55)76(62-35-25-56(26-36-62)71(2,3)4,63-37-27-57(28-38-63)72(5,6)7)67-45-49-69(50-46-67)78-53-19-17-18-20-54-79-70-51-47-68(48-52-70)77(64-39-29-58(30-40-64)73(8,9)10,65-41-31-59(32-42-65)74(11,12)13)66-43-33-60(34-44-66)75(14,15)16/h21-52H,53-54H2,1-16H3
InChIKeyKQTIHRORBWPMFF-UHFFFAOYSA-N
MW1041.52 g/mol
LogP18.71
Rot. Bonds12

About 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene

1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene (PubChem CID 157373203) has the molecular formula C77H84O2 and a molecular weight of 1041.52 g/mol. Its IUPAC name is 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene
PubChem CID157373203
Molecular FormulaC77H84O2
Molecular Weight1041.52 g/mol
Exact Mass1040.65
IUPAC Name1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene
SMILESCc1ccc(C(c2ccc(OCC#CC#CCOc3ccc(C(c4ccc(C(C)(C)C)cc4)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C77H84O2/c1-55-21-23-61(24-22-55)76(62-35-25-56(26-36-62)71(2,3)4,63-37-27-57(28-38-63)72(5,6)7)67-45-49-69(50-46-67)78-53-19-17-18-20-54-79-70-51-47-68(48-52-70)77(64-39-29-58(30-40-64)73(8,9)10,65-41-31-59(32-42-65)74(11,12)13)66-43-33-60(34-44-66)75(14,15)16/h21-52H,53-54H2,1-16H3
InChIKeyKQTIHRORBWPMFF-UHFFFAOYSA-N
XLogP18.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.52
LogP ≤ 518.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene
CID 42638165
1-(4-iodobut-2-ynoxy)-4-methylbenzene
CID 19849495
3-(4-methylphenoxy)prop-1-yn-1-ol
CID 145466802
1-tert-butyl-4-methylbenzene
CID 163486601
2-[3-(4-tert-butylphenoxy)prop-1-ynyl]-6-methylpyridine
CID 11150172
1-[6-(3,5-dimethylphenoxy)hexa-2,4-diynoxy]-3,5-dimethylbenzene
CID 142711855
tetrakis(1-tert-butyl-4-methylbenzene);ethane
CID 163240916
1-(4-tert-butylphenyl)-2-(4-methylphenoxy)ethanamine
CID 43106889
1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene
CID 132534710
1,3-ditert-butyl-5-[2-(4-methylphenoxy)ethoxy]benzene
CID 86190346
1-[bis(4-but-2-ynoxyphenyl)-chloromethyl]-4-[4-[bis(4-but-2-ynoxyphenyl)-chloromethyl]phenyl]benzene
CID 146504467
2-[(4-tert-butylphenoxy)methyl]-1,4-dimethylbenzene
CID 60627982

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene?
The IUPAC name of 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene (CID 157373203) is 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene.
What is the SMILES notation for 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene?
The canonical SMILES for 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene is Cc1ccc(C(c2ccc(OCC#CC#CCOc3ccc(C(c4ccc(C(C)(C)C)cc4)(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc3)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene?
The InChIKey is KQTIHRORBWPMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H84O2/c1-55-21-23-61(24-22-55)76(62-35-25-56(26-36-62)71(2,3)4,63-37-27-57(28-38-63)72(5,6)7)67-45-49-69(50-46-67)78-53-19-17-18-20-54-79-70-51-47-68(48-52-70)77(64-39-29-58(30-40-64)73(8,9)10,65-41-31-59(32-42-65)74(11,12)13)66-43-33-60(34-44-66)75(14,15)16/h21-52H,53-54H2,1-16H3.
What are the key properties of 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene?
1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene has a molecular weight of 1041.52 g/mol, XLogP of 18.71, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[bis(4-tert-butylphenyl)-(4-methylphenyl)methyl]phenoxy]hexa-2,4-diynoxy]-4-[tris(4-tert-butylphenyl)methyl]benzene is sourced from PubChem (CID 157373203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).