3,6-bis(3,5-dimethylphenyl)phenanthrene

C30H26 — CID 91501927

IUPAC3,6-bis(3,5-dimethylphenyl)phenanthrene
SMILESCc1cc(C)cc(-c2ccc3ccc4ccc(-c5cc(C)cc(C)c5)cc4c3c2)c1
InChIInChI=1S/C30H26/c1-19-11-20(2)14-27(13-19)25-9-7-23-5-6-24-8-10-26(18-30(24)29(23)17-25)28-15-21(3)12-22(4)16-28/h5-18H,1-4H3
InChIKeyJPBJSCOPRKFZTE-UHFFFAOYSA-N
MW386.54 g/mol
LogP8.56
Rot. Bonds2

About 3,6-bis(3,5-dimethylphenyl)phenanthrene

3,6-bis(3,5-dimethylphenyl)phenanthrene (PubChem CID 91501927) has the molecular formula C30H26 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3,6-bis(3,5-dimethylphenyl)phenanthrene.

Molecular Properties

Compound Name3,6-bis(3,5-dimethylphenyl)phenanthrene
PubChem CID91501927
Molecular FormulaC30H26
Molecular Weight386.54 g/mol
Exact Mass386.20
IUPAC Name3,6-bis(3,5-dimethylphenyl)phenanthrene
SMILESCc1cc(C)cc(-c2ccc3ccc4ccc(-c5cc(C)cc(C)c5)cc4c3c2)c1
InChIInChI=1S/C30H26/c1-19-11-20(2)14-27(13-19)25-9-7-23-5-6-24-8-10-26(18-30(24)29(23)17-25)28-15-21(3)12-22(4)16-28/h5-18H,1-4H3
InChIKeyJPBJSCOPRKFZTE-UHFFFAOYSA-N
XLogP8.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.54
LogP ≤ 58.56
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 3,6-bis(3,5-dimethylphenyl)phenanthrene?
The IUPAC name of 3,6-bis(3,5-dimethylphenyl)phenanthrene (CID 91501927) is 3,6-bis(3,5-dimethylphenyl)phenanthrene.
What is the SMILES notation for 3,6-bis(3,5-dimethylphenyl)phenanthrene?
The canonical SMILES for 3,6-bis(3,5-dimethylphenyl)phenanthrene is Cc1cc(C)cc(-c2ccc3ccc4ccc(-c5cc(C)cc(C)c5)cc4c3c2)c1.
What is the InChIKey of 3,6-bis(3,5-dimethylphenyl)phenanthrene?
The InChIKey is JPBJSCOPRKFZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26/c1-19-11-20(2)14-27(13-19)25-9-7-23-5-6-24-8-10-26(18-30(24)29(23)17-25)28-15-21(3)12-22(4)16-28/h5-18H,1-4H3.
What are the key properties of 3,6-bis(3,5-dimethylphenyl)phenanthrene?
3,6-bis(3,5-dimethylphenyl)phenanthrene has a molecular weight of 386.54 g/mol, XLogP of 8.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3,5-dimethylphenyl)phenanthrene is sourced from PubChem (CID 91501927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).