1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene

C25H23I — CID 70971788

IUPAC1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene
SMILESIc1ccc(C(c2ccccc2)(c2ccccc2)C2C=CCCC2)cc1
InChIInChI=1S/C25H23I/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-2,4-8,10-14,16-19,22H,3,9,15H2
InChIKeyMBZLCMBBTQCOPI-UHFFFAOYSA-N
MW450.36 g/mol
LogP6.98
Rot. Bonds4

About 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene

1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene (PubChem CID 70971788) has the molecular formula C25H23I and a molecular weight of 450.36 g/mol. Its IUPAC name is 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene.

Molecular Properties

Compound Name1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene
PubChem CID70971788
Molecular FormulaC25H23I
Molecular Weight450.36 g/mol
Exact Mass450.08
IUPAC Name1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene
SMILESIc1ccc(C(c2ccccc2)(c2ccccc2)C2C=CCCC2)cc1
InChIInChI=1S/C25H23I/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-2,4-8,10-14,16-19,22H,3,9,15H2
InChIKeyMBZLCMBBTQCOPI-UHFFFAOYSA-N
XLogP6.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene?
The IUPAC name of 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene (CID 70971788) is 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene.
What is the SMILES notation for 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene?
The canonical SMILES for 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene is Ic1ccc(C(c2ccccc2)(c2ccccc2)C2C=CCCC2)cc1.
What is the InChIKey of 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene?
The InChIKey is MBZLCMBBTQCOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23I/c26-24-18-16-23(17-19-24)25(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-2,4-8,10-14,16-19,22H,3,9,15H2.
What are the key properties of 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene?
1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene has a molecular weight of 450.36 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohex-2-en-1-yl(diphenyl)methyl]-4-iodobenzene is sourced from PubChem (CID 70971788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).