2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one

C27H32I2O2 — CID 130410710

IUPAC2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one
SMILESCCC(I)C1=CC(=C2C=C(C3CCCCC3)C(=O)C(C3CCCCC3)=C2)C=C(I)C1=O
InChIInChI=1S/C27H32I2O2/c1-2-24(28)23-15-20(16-25(29)27(23)31)19-13-21(17-9-5-3-6-10-17)26(30)22(14-19)18-11-7-4-8-12-18/h13-18,24H,2-12H2,1H3
InChIKeyILPJCEIYXPUGIF-UHFFFAOYSA-N
MW642.36 g/mol
LogP7.92
Rot. Bonds4

About 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one

2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 130410710) has the molecular formula C27H32I2O2 and a molecular weight of 642.36 g/mol. Its IUPAC name is 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one
PubChem CID130410710
Molecular FormulaC27H32I2O2
Molecular Weight642.36 g/mol
Exact Mass642.05
IUPAC Name2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one
SMILESCCC(I)C1=CC(=C2C=C(C3CCCCC3)C(=O)C(C3CCCCC3)=C2)C=C(I)C1=O
InChIInChI=1S/C27H32I2O2/c1-2-24(28)23-15-20(16-25(29)27(23)31)19-13-21(17-9-5-3-6-10-17)26(30)22(14-19)18-11-7-4-8-12-18/h13-18,24H,2-12H2,1H3
InChIKeyILPJCEIYXPUGIF-UHFFFAOYSA-N
XLogP7.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.36
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one (CID 130410710) is 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one is CCC(I)C1=CC(=C2C=C(C3CCCCC3)C(=O)C(C3CCCCC3)=C2)C=C(I)C1=O.
What is the InChIKey of 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is ILPJCEIYXPUGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32I2O2/c1-2-24(28)23-15-20(16-25(29)27(23)31)19-13-21(17-9-5-3-6-10-17)26(30)22(14-19)18-11-7-4-8-12-18/h13-18,24H,2-12H2,1H3.
What are the key properties of 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one?
2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 642.36 g/mol, XLogP of 7.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dicyclohexyl-4-[3-iodo-5-(1-iodopropyl)-4-oxocyclohexa-2,5-dien-1-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 130410710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).