1-iodo-2,3,4-tri(nonyl)benzene

C33H59I — CID 70513749

IUPAC1-iodo-2,3,4-tri(nonyl)benzene
SMILESCCCCCCCCCc1ccc(I)c(CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C33H59I/c1-4-7-10-13-16-19-22-25-30-28-29-33(34)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2/h28-29H,4-27H2,1-3H3
InChIKeyPBPNDITZEQZBJU-UHFFFAOYSA-N
MW582.74 g/mol
LogP12.17
Rot. Bonds24

About 1-iodo-2,3,4-tri(nonyl)benzene

1-iodo-2,3,4-tri(nonyl)benzene (PubChem CID 70513749) has the molecular formula C33H59I and a molecular weight of 582.74 g/mol. Its IUPAC name is 1-iodo-2,3,4-tri(nonyl)benzene.

Molecular Properties

Compound Name1-iodo-2,3,4-tri(nonyl)benzene
PubChem CID70513749
Molecular FormulaC33H59I
Molecular Weight582.74 g/mol
Exact Mass582.37
IUPAC Name1-iodo-2,3,4-tri(nonyl)benzene
SMILESCCCCCCCCCc1ccc(I)c(CCCCCCCCC)c1CCCCCCCCC
InChIInChI=1S/C33H59I/c1-4-7-10-13-16-19-22-25-30-28-29-33(34)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2/h28-29H,4-27H2,1-3H3
InChIKeyPBPNDITZEQZBJU-UHFFFAOYSA-N
XLogP12.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.74
LogP ≤ 512.17
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

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CID 11220391
(2,3-dihexyl-6-nonylphenyl)methanamine
CID 161402444
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CID 22289981
3,4-diheptyl-2-hexylphenol
CID 66866250
azane;1-(chloromethyl)-2,3,4-trioctadecylbenzene
CID 87573745
3,4,9,10-tetradodecylpicene
CID 58426518
4-butyl-2-decyl-3-octylphenol
CID 66866306
2,3-dibutyl-4-nonylphenol
CID 23325139
2,3-difluoro-1-hexyl-4-iodobenzene
CID 19911038
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,3,4-tri(nonyl)benzene?
The IUPAC name of 1-iodo-2,3,4-tri(nonyl)benzene (CID 70513749) is 1-iodo-2,3,4-tri(nonyl)benzene.
What is the SMILES notation for 1-iodo-2,3,4-tri(nonyl)benzene?
The canonical SMILES for 1-iodo-2,3,4-tri(nonyl)benzene is CCCCCCCCCc1ccc(I)c(CCCCCCCCC)c1CCCCCCCCC.
What is the InChIKey of 1-iodo-2,3,4-tri(nonyl)benzene?
The InChIKey is PBPNDITZEQZBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59I/c1-4-7-10-13-16-19-22-25-30-28-29-33(34)32(27-24-21-18-15-12-9-6-3)31(30)26-23-20-17-14-11-8-5-2/h28-29H,4-27H2,1-3H3.
What are the key properties of 1-iodo-2,3,4-tri(nonyl)benzene?
1-iodo-2,3,4-tri(nonyl)benzene has a molecular weight of 582.74 g/mol, XLogP of 12.17, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,3,4-tri(nonyl)benzene is sourced from PubChem (CID 70513749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).