1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone

C30H42O4Si2 — CID 10602113

IUPAC1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone
SMILESCC(=O)c1ccc2c(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c3ccc(C(C)=O)cc3c2c1
InChIInChI=1S/C30H42O4Si2/c1-19(31)21-13-15-23-25(17-21)26-18-22(20(2)32)14-16-24(26)28(34-36(11,12)30(6,7)8)27(23)33-35(9,10)29(3,4)5/h13-18H,1-12H3
InChIKeyJJEYMLAYTDJUSF-UHFFFAOYSA-N
MW522.83 g/mol
LogP9.17
Rot. Bonds6

About 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone

1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone (PubChem CID 10602113) has the molecular formula C30H42O4Si2 and a molecular weight of 522.83 g/mol. Its IUPAC name is 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone
PubChem CID10602113
Molecular FormulaC30H42O4Si2
Molecular Weight522.83 g/mol
Exact Mass522.26
IUPAC Name1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone
SMILESCC(=O)c1ccc2c(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c3ccc(C(C)=O)cc3c2c1
InChIInChI=1S/C30H42O4Si2/c1-19(31)21-13-15-23-25(17-21)26-18-22(20(2)32)14-16-24(26)28(34-36(11,12)30(6,7)8)27(23)33-35(9,10)29(3,4)5/h13-18H,1-12H3
InChIKeyJJEYMLAYTDJUSF-UHFFFAOYSA-N
XLogP9.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.83
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone?
The IUPAC name of 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone (CID 10602113) is 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone.
What is the SMILES notation for 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone?
The canonical SMILES for 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone is CC(=O)c1ccc2c(O[Si](C)(C)C(C)(C)C)c(O[Si](C)(C)C(C)(C)C)c3ccc(C(C)=O)cc3c2c1.
What is the InChIKey of 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone?
The InChIKey is JJEYMLAYTDJUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4Si2/c1-19(31)21-13-15-23-25(17-21)26-18-22(20(2)32)14-16-24(26)28(34-36(11,12)30(6,7)8)27(23)33-35(9,10)29(3,4)5/h13-18H,1-12H3.
What are the key properties of 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone?
1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone has a molecular weight of 522.83 g/mol, XLogP of 9.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]phenanthren-3-yl]ethanone is sourced from PubChem (CID 10602113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).