2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene

C25H22ClI — CID 175304912

IUPAC2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene
SMILESCC1(c2ccc(Cl)cc2)CC(I)C2c3ccc4ccccc4c3C=CC2C1
InChIInChI=1S/C25H22ClI/c1-25(18-8-10-19(26)11-9-18)14-17-7-12-21-20-5-3-2-4-16(20)6-13-22(21)24(17)23(27)15-25/h2-13,17,23-24H,14-15H2,1H3
InChIKeyCLHUXDJVFCSBCX-UHFFFAOYSA-N
MW484.81 g/mol
LogP7.78
Rot. Bonds1

About 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene

2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene (PubChem CID 175304912) has the molecular formula C25H22ClI and a molecular weight of 484.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene
PubChem CID175304912
Molecular FormulaC25H22ClI
Molecular Weight484.81 g/mol
Exact Mass484.05
IUPAC Name2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene
SMILESCC1(c2ccc(Cl)cc2)CC(I)C2c3ccc4ccccc4c3C=CC2C1
InChIInChI=1S/C25H22ClI/c1-25(18-8-10-19(26)11-9-18)14-17-7-12-21-20-5-3-2-4-16(20)6-13-22(21)24(17)23(27)15-25/h2-13,17,23-24H,14-15H2,1H3
InChIKeyCLHUXDJVFCSBCX-UHFFFAOYSA-N
XLogP7.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.81
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene?
The IUPAC name of 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene (CID 175304912) is 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene.
What is the SMILES notation for 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene?
The canonical SMILES for 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene is CC1(c2ccc(Cl)cc2)CC(I)C2c3ccc4ccccc4c3C=CC2C1.
What is the InChIKey of 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene?
The InChIKey is CLHUXDJVFCSBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClI/c1-25(18-8-10-19(26)11-9-18)14-17-7-12-21-20-5-3-2-4-16(20)6-13-22(21)24(17)23(27)15-25/h2-13,17,23-24H,14-15H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene?
2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene has a molecular weight of 484.81 g/mol, XLogP of 7.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-iodo-2-methyl-3,4,4a,12a-tetrahydro-1H-chrysene is sourced from PubChem (CID 175304912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).