1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene

C21H19I — CID 170131212

IUPAC1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene
SMILESCc1cc(-c2ccc(I)c(C)c2C)ccc1-c1ccccc1
InChIInChI=1S/C21H19I/c1-14-13-18(20-11-12-21(22)16(3)15(20)2)9-10-19(14)17-7-5-4-6-8-17/h4-13H,1-3H3
InChIKeyVBWHJZQZWPRJNR-UHFFFAOYSA-N
MW398.29 g/mol
LogP6.55
Rot. Bonds2

About 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene

1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene (PubChem CID 170131212) has the molecular formula C21H19I and a molecular weight of 398.29 g/mol. Its IUPAC name is 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene.

Molecular Properties

Compound Name1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene
PubChem CID170131212
Molecular FormulaC21H19I
Molecular Weight398.29 g/mol
Exact Mass398.05
IUPAC Name1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene
SMILESCc1cc(-c2ccc(I)c(C)c2C)ccc1-c1ccccc1
InChIInChI=1S/C21H19I/c1-14-13-18(20-11-12-21(22)16(3)15(20)2)9-10-19(14)17-7-5-4-6-8-17/h4-13H,1-3H3
InChIKeyVBWHJZQZWPRJNR-UHFFFAOYSA-N
XLogP6.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene?
The IUPAC name of 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene (CID 170131212) is 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene.
What is the SMILES notation for 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene?
The canonical SMILES for 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene is Cc1cc(-c2ccc(I)c(C)c2C)ccc1-c1ccccc1.
What is the InChIKey of 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene?
The InChIKey is VBWHJZQZWPRJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19I/c1-14-13-18(20-11-12-21(22)16(3)15(20)2)9-10-19(14)17-7-5-4-6-8-17/h4-13H,1-3H3.
What are the key properties of 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene?
1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene has a molecular weight of 398.29 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,3-dimethyl-4-(3-methyl-4-phenylphenyl)benzene is sourced from PubChem (CID 170131212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).