3-propan-2-ylchrysene

C21H18 — CID 54288405

IUPAC3-propan-2-ylchrysene
SMILESCC(C)c1ccc2ccc3c4ccccc4ccc3c2c1
InChIInChI=1S/C21H18/c1-14(2)17-8-7-16-10-11-19-18-6-4-3-5-15(18)9-12-20(19)21(16)13-17/h3-14H,1-2H3
InChIKeyRVUHZWVLBJSMSB-UHFFFAOYSA-N
MW270.38 g/mol
LogP6.27
Rot. Bonds1

About 3-propan-2-ylchrysene

3-propan-2-ylchrysene (PubChem CID 54288405) has the molecular formula C21H18 and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-propan-2-ylchrysene.

Molecular Properties

Compound Name3-propan-2-ylchrysene
PubChem CID54288405
Molecular FormulaC21H18
Molecular Weight270.38 g/mol
Exact Mass270.14
IUPAC Name3-propan-2-ylchrysene
SMILESCC(C)c1ccc2ccc3c4ccccc4ccc3c2c1
InChIInChI=1S/C21H18/c1-14(2)17-8-7-16-10-11-19-18-6-4-3-5-15(18)9-12-20(19)21(16)13-17/h3-14H,1-2H3
InChIKeyRVUHZWVLBJSMSB-UHFFFAOYSA-N
XLogP6.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.38
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylchrysene?
The IUPAC name of 3-propan-2-ylchrysene (CID 54288405) is 3-propan-2-ylchrysene.
What is the SMILES notation for 3-propan-2-ylchrysene?
The canonical SMILES for 3-propan-2-ylchrysene is CC(C)c1ccc2ccc3c4ccccc4ccc3c2c1.
What is the InChIKey of 3-propan-2-ylchrysene?
The InChIKey is RVUHZWVLBJSMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18/c1-14(2)17-8-7-16-10-11-19-18-6-4-3-5-15(18)9-12-20(19)21(16)13-17/h3-14H,1-2H3.
What are the key properties of 3-propan-2-ylchrysene?
3-propan-2-ylchrysene has a molecular weight of 270.38 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylchrysene is sourced from PubChem (CID 54288405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).