2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine

C21H22O2 — CID 54189481

IUPAC2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine
SMILESCc1ccc2c3c(c4ccccc4c2c1)OC(C)(C)C(C)(C)O3
InChIInChI=1S/C21H22O2/c1-13-10-11-16-17(12-13)14-8-6-7-9-15(14)18-19(16)23-21(4,5)20(2,3)22-18/h6-12H,1-5H3
InChIKeyPHMGQWHAAYZZFN-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.63
Rot. Bonds

About 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine

2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine (PubChem CID 54189481) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine.

Molecular Properties

Compound Name2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine
PubChem CID54189481
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Name2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine
SMILESCc1ccc2c3c(c4ccccc4c2c1)OC(C)(C)C(C)(C)O3
InChIInChI=1S/C21H22O2/c1-13-10-11-16-17(12-13)14-8-6-7-9-15(14)18-19(16)23-21(4,5)20(2,3)22-18/h6-12H,1-5H3
InChIKeyPHMGQWHAAYZZFN-UHFFFAOYSA-N
XLogP5.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine?
The IUPAC name of 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine (CID 54189481) is 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine.
What is the SMILES notation for 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine?
The canonical SMILES for 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine is Cc1ccc2c3c(c4ccccc4c2c1)OC(C)(C)C(C)(C)O3.
What is the InChIKey of 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine?
The InChIKey is PHMGQWHAAYZZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O2/c1-13-10-11-16-17(12-13)14-8-6-7-9-15(14)18-19(16)23-21(4,5)20(2,3)22-18/h6-12H,1-5H3.
What are the key properties of 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine?
2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine has a molecular weight of 306.41 g/mol, XLogP of 5.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,10-pentamethylphenanthro[9,10-b][1,4]dioxine is sourced from PubChem (CID 54189481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).