5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene

C25H28I2 — CID 174352338

IUPAC5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene
SMILESCCCCC1CCC(c2ccc(C#Cc3cc(I)c(C)c(I)c3)cc2)CC1
InChIInChI=1S/C25H28I2/c1-3-4-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-7-21-16-24(26)18(2)25(27)17-21/h10-11,14-17,19,22H,3-5,8-9,12-13H2,1-2H3
InChIKeyHEUVJUFJDNLYNZ-UHFFFAOYSA-N
MW582.31 g/mol
LogP8.07
Rot. Bonds4

About 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene

5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene (PubChem CID 174352338) has the molecular formula C25H28I2 and a molecular weight of 582.31 g/mol. Its IUPAC name is 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene.

Molecular Properties

Compound Name5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene
PubChem CID174352338
Molecular FormulaC25H28I2
Molecular Weight582.31 g/mol
Exact Mass582.03
IUPAC Name5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene
SMILESCCCCC1CCC(c2ccc(C#Cc3cc(I)c(C)c(I)c3)cc2)CC1
InChIInChI=1S/C25H28I2/c1-3-4-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-7-21-16-24(26)18(2)25(27)17-21/h10-11,14-17,19,22H,3-5,8-9,12-13H2,1-2H3
InChIKeyHEUVJUFJDNLYNZ-UHFFFAOYSA-N
XLogP8.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.31
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 175911165
1-(4-butylcyclohexyl)-4-[2-(4-ethoxyphenyl)ethynyl]benzene
CID 23391128
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-(4-butylcyclohexyl)-4-[2-(4-ethylcyclohexen-1-yl)ethynyl]benzene
CID 19983860
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-fluorobenzonitrile
CID 70382865
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-2-ethylbenzonitrile
CID 139761980
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
2-bromo-4-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1-ethoxybenzene
CID 139762044
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene?
The IUPAC name of 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene (CID 174352338) is 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene.
What is the SMILES notation for 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene?
The canonical SMILES for 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene is CCCCC1CCC(c2ccc(C#Cc3cc(I)c(C)c(I)c3)cc2)CC1.
What is the InChIKey of 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene?
The InChIKey is HEUVJUFJDNLYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28I2/c1-3-4-5-19-8-12-22(13-9-19)23-14-10-20(11-15-23)6-7-21-16-24(26)18(2)25(27)17-21/h10-11,14-17,19,22H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene?
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene has a molecular weight of 582.31 g/mol, XLogP of 8.07, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene is sourced from PubChem (CID 174352338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).