2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene

C28H33IO — CID 121483081

IUPAC2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
SMILESCOc1cccc(-c2c(C(C)C)cc(C(C)C)c(-c3ccccc3)c2C(C)C)c1I
InChIInChI=1S/C28H33IO/c1-17(2)22-16-23(18(3)4)27(21-14-11-15-24(30-7)28(21)29)25(19(5)6)26(22)20-12-9-8-10-13-20/h8-19H,1-7H3
InChIKeyBRISNEGWNPSMQA-UHFFFAOYSA-N
MW512.48 g/mol
LogP9.00
Rot. Bonds6

About 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene

2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene (PubChem CID 121483081) has the molecular formula C28H33IO and a molecular weight of 512.48 g/mol. Its IUPAC name is 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
PubChem CID121483081
Molecular FormulaC28H33IO
Molecular Weight512.48 g/mol
Exact Mass512.16
IUPAC Name2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene
SMILESCOc1cccc(-c2c(C(C)C)cc(C(C)C)c(-c3ccccc3)c2C(C)C)c1I
InChIInChI=1S/C28H33IO/c1-17(2)22-16-23(18(3)4)27(21-14-11-15-24(30-7)28(21)29)25(19(5)6)26(22)20-12-9-8-10-13-20/h8-19H,1-7H3
InChIKeyBRISNEGWNPSMQA-UHFFFAOYSA-N
XLogP9.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene?
The IUPAC name of 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene (CID 121483081) is 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene.
What is the SMILES notation for 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene?
The canonical SMILES for 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene is COc1cccc(-c2c(C(C)C)cc(C(C)C)c(-c3ccccc3)c2C(C)C)c1I.
What is the InChIKey of 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene?
The InChIKey is BRISNEGWNPSMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33IO/c1-17(2)22-16-23(18(3)4)27(21-14-11-15-24(30-7)28(21)29)25(19(5)6)26(22)20-12-9-8-10-13-20/h8-19H,1-7H3.
What are the key properties of 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene?
2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene has a molecular weight of 512.48 g/mol, XLogP of 9.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-iodo-3-methoxyphenyl)-4-phenyl-1,3,5-tri(propan-2-yl)benzene is sourced from PubChem (CID 121483081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).