2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one

C34H48O2S2 — CID 146602714

IUPAC2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(C(=O)c1ccc2c(c1)Sc1ccc(C(=O)C(CC(C)(C)C)C(C)(C)C)cc1S2)C(C)(C)C
InChIInChI=1S/C34H48O2S2/c1-31(2,3)19-23(33(7,8)9)29(35)21-13-15-25-27(17-21)37-26-16-14-22(18-28(26)38-25)30(36)24(34(10,11)12)20-32(4,5)6/h13-18,23-24H,19-20H2,1-12H3
InChIKeyNDWRNZOCKRDCMH-UHFFFAOYSA-N
MW552.89 g/mol
LogP10.86
Rot. Bonds6

About 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one

2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one (PubChem CID 146602714) has the molecular formula C34H48O2S2 and a molecular weight of 552.89 g/mol. Its IUPAC name is 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one
PubChem CID146602714
Molecular FormulaC34H48O2S2
Molecular Weight552.89 g/mol
Exact Mass552.31
IUPAC Name2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one
SMILESCC(C)(C)CC(C(=O)c1ccc2c(c1)Sc1ccc(C(=O)C(CC(C)(C)C)C(C)(C)C)cc1S2)C(C)(C)C
InChIInChI=1S/C34H48O2S2/c1-31(2,3)19-23(33(7,8)9)29(35)21-13-15-25-27(17-21)37-26-16-14-22(18-28(26)38-25)30(36)24(34(10,11)12)20-32(4,5)6/h13-18,23-24H,19-20H2,1-12H3
InChIKeyNDWRNZOCKRDCMH-UHFFFAOYSA-N
XLogP10.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one with MolForge

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Related Compounds

2-methyl-1-[8-(2-methylpropanoyl)thianthren-2-yl]propan-1-one
CID 118917693
thianthrene-2,7-dicarboxylic acid;hydrochloride
CID 175394841
3-tert-butyl-5,5-dimethylhexan-2-one
CID 89376831
1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145267
(2R)-1-(3-chlorophenyl)-2-deuterio-2,4,4-trimethylpentan-1-one
CID 153145268
4-tert-butyl-2,2,6,6-tetramethylheptan-3-one
CID 157168171
2-methyl-1-[8-(2-methylpropanoyl)phenoxathiin-2-yl]propan-1-one
CID 118917694
1-(4-bromo-3-methylphenyl)-3,5,5-trimethylhexan-1-one
CID 146010754
2-amino-1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 116611550
1-(3-chloro-4-methylphenyl)-2-methoxy-3,3-dimethylbutan-1-one
CID 107559952
3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116614648
N,N-diamino-2-tert-butyl-4,4-dimethylpentanamide
CID 174169742

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one (CID 146602714) is 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one is CC(C)(C)CC(C(=O)c1ccc2c(c1)Sc1ccc(C(=O)C(CC(C)(C)C)C(C)(C)C)cc1S2)C(C)(C)C.
What is the InChIKey of 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one?
The InChIKey is NDWRNZOCKRDCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O2S2/c1-31(2,3)19-23(33(7,8)9)29(35)21-13-15-25-27(17-21)37-26-16-14-22(18-28(26)38-25)30(36)24(34(10,11)12)20-32(4,5)6/h13-18,23-24H,19-20H2,1-12H3.
What are the key properties of 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one?
2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one has a molecular weight of 552.89 g/mol, XLogP of 10.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-[7-(2-tert-butyl-4,4-dimethylpentanoyl)thianthren-2-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 146602714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).