1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene

C40H65Br — CID 156793058

IUPAC1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene
SMILESCc1ccc(C(CC(C)(C)C)C(C)(C)C(C)(C)CC(c2ccc(CBr)cc2)C(C)(C)C(C)(C)C(C)(C)C(C)C)cc1
InChIInChI=1S/C40H65Br/c1-28(2)37(9,10)40(15,16)39(13,14)34(32-23-19-30(27-41)20-24-32)26-36(7,8)38(11,12)33(25-35(4,5)6)31-21-17-29(3)18-22-31/h17-24,28,33-34H,25-27H2,1-16H3
InChIKeyYVFODHXOUPFISN-UHFFFAOYSA-N
MW625.86 g/mol
LogP13.37
Rot. Bonds12

About 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene

1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene (PubChem CID 156793058) has the molecular formula C40H65Br and a molecular weight of 625.86 g/mol. Its IUPAC name is 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene
PubChem CID156793058
Molecular FormulaC40H65Br
Molecular Weight625.86 g/mol
Exact Mass624.43
IUPAC Name1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene
SMILESCc1ccc(C(CC(C)(C)C)C(C)(C)C(C)(C)CC(c2ccc(CBr)cc2)C(C)(C)C(C)(C)C(C)(C)C(C)C)cc1
InChIInChI=1S/C40H65Br/c1-28(2)37(9,10)40(15,16)39(13,14)34(32-23-19-30(27-41)20-24-32)26-36(7,8)38(11,12)33(25-35(4,5)6)31-21-17-29(3)18-22-31/h17-24,28,33-34H,25-27H2,1-16H3
InChIKeyYVFODHXOUPFISN-UHFFFAOYSA-N
XLogP13.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 513.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene with MolForge

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Related Compounds

1-(bromomethyl)-4-(2,2,5,5,6,6,7,7-octamethyloctan-4-yl)benzene;ethane
CID 153349722
1-(bromomethyl)-4-(2,2,5,5,6,6,8,8,9,9-decamethyldecan-4-yl)benzene
CID 153349728
1-(bromomethyl)-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
CID 123665434
1-[4-[7-[4-(bromomethyl)phenyl]-2,2,5,6,8,8,9,9,12,12-decamethyl-10-(4-methylphenyl)tridecan-3-yl]phenyl]-N,N-dimethylmethanamine
CID 153349721
1-(bromomethyl)-4-(4-methylphenyl)benzene;methane
CID 157394028
ethane;[4-(2,2,5,5-tetramethylhexan-3-yl)phenyl]methanamine
CID 143183625
1-[4-(bromomethyl)phenyl]ethanol
CID 90882765
1,5-bis(4-methylphenyl)pentane-2,4-dione;2,2,3,3,4,4,5-heptamethylhexane
CID 159337751
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681
3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
CID 86263009
methyl 2-(bromomethyl)-2-tert-butyl-6-(4-hydroxyphenyl)-4,4,5,5,8,8-hexamethylnonanoate
CID 89249779
1-(bromomethyl)-4-methylsulfanylbenzene
CID 11367930

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene?
The IUPAC name of 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene (CID 156793058) is 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene.
What is the SMILES notation for 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene?
The canonical SMILES for 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene is Cc1ccc(C(CC(C)(C)C)C(C)(C)C(C)(C)CC(c2ccc(CBr)cc2)C(C)(C)C(C)(C)C(C)(C)C(C)C)cc1.
What is the InChIKey of 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene?
The InChIKey is YVFODHXOUPFISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65Br/c1-28(2)37(9,10)40(15,16)39(13,14)34(32-23-19-30(27-41)20-24-32)26-36(7,8)38(11,12)33(25-35(4,5)6)31-21-17-29(3)18-22-31/h17-24,28,33-34H,25-27H2,1-16H3.
What are the key properties of 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene?
1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene has a molecular weight of 625.86 g/mol, XLogP of 13.37, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-[1-(2,3,3,4,4,5-hexamethylhexan-2-yl)-3,3,4,4,7,7-hexamethyl-5-(4-methylphenyl)octyl]benzene is sourced from PubChem (CID 156793058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).