2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene

C23H28 — CID 143619990

IUPAC2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene
SMILESCCC(C)c1ccc2c(ccc3cc(C(C)(C)CC)ccc32)c1
InChIInChI=1S/C23H28/c1-6-16(3)17-10-12-21-18(14-17)8-9-19-15-20(11-13-22(19)21)23(4,5)7-2/h8-16H,6-7H2,1-5H3
InChIKeyLBMZJOUQSVWNBL-UHFFFAOYSA-N
MW304.48 g/mol
LogP7.19
Rot. Bonds4

About 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene

2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene (PubChem CID 143619990) has the molecular formula C23H28 and a molecular weight of 304.48 g/mol. Its IUPAC name is 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene.

Molecular Properties

Compound Name2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene
PubChem CID143619990
Molecular FormulaC23H28
Molecular Weight304.48 g/mol
Exact Mass304.22
IUPAC Name2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene
SMILESCCC(C)c1ccc2c(ccc3cc(C(C)(C)CC)ccc32)c1
InChIInChI=1S/C23H28/c1-6-16(3)17-10-12-21-18(14-17)8-9-19-15-20(11-13-22(19)21)23(4,5)7-2/h8-16H,6-7H2,1-5H3
InChIKeyLBMZJOUQSVWNBL-UHFFFAOYSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.48
LogP ≤ 57.19
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 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene?
The IUPAC name of 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene (CID 143619990) is 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene.
What is the SMILES notation for 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene?
The canonical SMILES for 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene is CCC(C)c1ccc2c(ccc3cc(C(C)(C)CC)ccc32)c1.
What is the InChIKey of 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene?
The InChIKey is LBMZJOUQSVWNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28/c1-6-16(3)17-10-12-21-18(14-17)8-9-19-15-20(11-13-22(19)21)23(4,5)7-2/h8-16H,6-7H2,1-5H3.
What are the key properties of 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene?
2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene has a molecular weight of 304.48 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-7-(2-methylbutan-2-yl)phenanthrene is sourced from PubChem (CID 143619990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).