1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene

C32H41I — CID 122546399

IUPAC1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene
SMILESCCCCCCc1cc(C)cc(-c2cc(I)cc(-c3cc(C)cc(CCCCCC)c3)c2)c1
InChIInChI=1S/C32H41I/c1-5-7-9-11-13-26-15-24(3)17-28(19-26)30-21-31(23-32(33)22-30)29-18-25(4)16-27(20-29)14-12-10-8-6-2/h15-23H,5-14H2,1-4H3
InChIKeyQUSZQIUCGPIQIJ-UHFFFAOYSA-N
MW552.58 g/mol
LogP10.49
Rot. Bonds12

About 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene

1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene (PubChem CID 122546399) has the molecular formula C32H41I and a molecular weight of 552.58 g/mol. Its IUPAC name is 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene.

Molecular Properties

Compound Name1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene
PubChem CID122546399
Molecular FormulaC32H41I
Molecular Weight552.58 g/mol
Exact Mass552.23
IUPAC Name1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene
SMILESCCCCCCc1cc(C)cc(-c2cc(I)cc(-c3cc(C)cc(CCCCCC)c3)c2)c1
InChIInChI=1S/C32H41I/c1-5-7-9-11-13-26-15-24(3)17-28(19-26)30-21-31(23-32(33)22-30)29-18-25(4)16-27(20-29)14-12-10-8-6-2/h15-23H,5-14H2,1-4H3
InChIKeyQUSZQIUCGPIQIJ-UHFFFAOYSA-N
XLogP10.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.58
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
4-heptylphenol;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 174342857
1-ethyl-3-methyl-5-pentylbenzene
CID 142401293
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
10-[3-(3,5-dihexylphenyl)-5-(3-hexyl-5-methylphenyl)phenyl]-3,7-dimethylphenothiazine
CID 134368350
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
6-decyl-2-(6-decylazulen-2-yl)azulene
CID 177425014
[3-butyl-2,5-bis(3-butyl-5-methylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;nickel
CID 87820834
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
2-octylazulene
CID 101406191

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene?
The IUPAC name of 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene (CID 122546399) is 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene.
What is the SMILES notation for 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene?
The canonical SMILES for 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene is CCCCCCc1cc(C)cc(-c2cc(I)cc(-c3cc(C)cc(CCCCCC)c3)c2)c1.
What is the InChIKey of 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene?
The InChIKey is QUSZQIUCGPIQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41I/c1-5-7-9-11-13-26-15-24(3)17-28(19-26)30-21-31(23-32(33)22-30)29-18-25(4)16-27(20-29)14-12-10-8-6-2/h15-23H,5-14H2,1-4H3.
What are the key properties of 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene?
1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene has a molecular weight of 552.58 g/mol, XLogP of 10.49, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene is sourced from PubChem (CID 122546399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).