1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene

C36H58I- — CID 21133416

IUPAC1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene
SMILESCCCCCCCCCCCCc1ccc([I-]c2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H58I/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/q-1
InChIKeyYMBHSNBFKUVYLX-UHFFFAOYSA-N
MW617.76 g/mol
LogP8.74
Rot. Bonds24

About 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene

1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene (PubChem CID 21133416) has the molecular formula C36H58I- and a molecular weight of 617.76 g/mol. Its IUPAC name is 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene.

Molecular Properties

Compound Name1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene
PubChem CID21133416
Molecular FormulaC36H58I-
Molecular Weight617.76 g/mol
Exact Mass617.36
IUPAC Name1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene
SMILESCCCCCCCCCCCCc1ccc([I-]c2ccc(CCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C36H58I/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/q-1
InChIKeyYMBHSNBFKUVYLX-UHFFFAOYSA-N
XLogP8.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 58.74
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-nonyl-4-(4-propan-2-ylphenyl)iodanuidylbenzene
CID 151164547
1-butyl-4-nonylbenzene
CID 59545302
1-ethyl-4-octacosylbenzene
CID 175218304
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-methyl-4-octylbenzene
CID 11052746
(4-undecylphenyl)methanethiol
CID 152658546
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
CID 59957588
CID 59957588
1-iodo-4-octadecylbenzene
CID 141122271
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
bis(4-hexylphenyl)tin
CID 177496129

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene?
The IUPAC name of 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene (CID 21133416) is 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene.
What is the SMILES notation for 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene?
The canonical SMILES for 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene is CCCCCCCCCCCCc1ccc([I-]c2ccc(CCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene?
The InChIKey is YMBHSNBFKUVYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58I/c1-3-5-7-9-11-13-15-17-19-21-23-33-25-29-35(30-26-33)37-36-31-27-34(28-32-36)24-22-20-18-16-14-12-10-8-6-4-2/h25-32H,3-24H2,1-2H3/q-1.
What are the key properties of 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene?
1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene has a molecular weight of 617.76 g/mol, XLogP of 8.74, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-(4-dodecylphenyl)iodanuidylbenzene is sourced from PubChem (CID 21133416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).