1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene

C43H55IO — CID 132534710

IUPAC1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(C(c2ccc(OCCCCCCI)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C43H55IO/c1-40(2,3)32-14-20-35(21-15-32)43(36-22-16-33(17-23-36)41(4,5)6,37-24-18-34(19-25-37)42(7,8)9)38-26-28-39(29-27-38)45-31-13-11-10-12-30-44/h14-29H,10-13,30-31H2,1-9H3
InChIKeyOVOJQJMXHJZQSC-UHFFFAOYSA-N
MW714.82 g/mol
LogP12.34
Rot. Bonds11

About 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene

1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene (PubChem CID 132534710) has the molecular formula C43H55IO and a molecular weight of 714.82 g/mol. Its IUPAC name is 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene.

Molecular Properties

Compound Name1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene
PubChem CID132534710
Molecular FormulaC43H55IO
Molecular Weight714.82 g/mol
Exact Mass714.33
IUPAC Name1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene
SMILESCC(C)(C)c1ccc(C(c2ccc(OCCCCCCI)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C43H55IO/c1-40(2,3)32-14-20-35(21-15-32)43(36-22-16-33(17-23-36)41(4,5)6,37-24-18-34(19-25-37)42(7,8)9)38-26-28-39(29-27-38)45-31-13-11-10-12-30-44/h14-29H,10-13,30-31H2,1-9H3
InChIKeyOVOJQJMXHJZQSC-UHFFFAOYSA-N
XLogP12.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.82
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[10-[4-[bis(4-tert-butylphenyl)-(4-hydroxyphenyl)methyl]phenoxy]decoxy]phenyl]-bis(4-tert-butylphenyl)methyl]phenol
CID 15189872
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
N-tert-butyl-5-(4-tert-butylphenoxy)pentan-1-amine
CID 63497163
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435
5-[4-[bis(4-tert-butylphenyl)-(4-propan-2-ylphenyl)methyl]phenoxy]pentan-1-ol
CID 102215310
1-(3-iodopropoxy)-4-(trifluoromethyl)benzene
CID 148798788
butyl-[5-(4-tert-butylphenoxy)pentyl]azanium
CID 2248472
4-[6-(4-tert-butylphenoxy)hexyl]morpholine
CID 2238032
4-(4-tert-butylphenoxy)-N,N-diethylbutan-1-amine
CID 2058010
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene?
The IUPAC name of 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene (CID 132534710) is 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene.
What is the SMILES notation for 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene?
The canonical SMILES for 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene is CC(C)(C)c1ccc(C(c2ccc(OCCCCCCI)cc2)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene?
The InChIKey is OVOJQJMXHJZQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55IO/c1-40(2,3)32-14-20-35(21-15-32)43(36-22-16-33(17-23-36)41(4,5)6,37-24-18-34(19-25-37)42(7,8)9)38-26-28-39(29-27-38)45-31-13-11-10-12-30-44/h14-29H,10-13,30-31H2,1-9H3.
What are the key properties of 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene?
1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene has a molecular weight of 714.82 g/mol, XLogP of 12.34, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-tert-butylphenyl)-[4-(6-iodohexoxy)phenyl]methyl]-4-tert-butylbenzene is sourced from PubChem (CID 132534710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).