1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one

C39H38O3S2 — CID 174821538

IUPAC1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1C(=O)c1c(C(C)C)cc(C(C)C)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C39H38O3S2/c1-19(2)25-17-27(21(5)6)38-33(35(40)23-13-9-11-15-29(23)43-38)31(25)37(42)32-26(20(3)4)18-28(22(7)8)39-34(32)36(41)24-14-10-12-16-30(24)44-39/h9-22H,1-8H3
InChIKeyXRTAFRXJPHWFRN-UHFFFAOYSA-N
MW618.86 g/mol
LogP10.87
Rot. Bonds6

About 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one

1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one (PubChem CID 174821538) has the molecular formula C39H38O3S2 and a molecular weight of 618.86 g/mol. Its IUPAC name is 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one.

Molecular Properties

Compound Name1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one
PubChem CID174821538
Molecular FormulaC39H38O3S2
Molecular Weight618.86 g/mol
Exact Mass618.23
IUPAC Name1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1C(=O)c1c(C(C)C)cc(C(C)C)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C39H38O3S2/c1-19(2)25-17-27(21(5)6)38-33(35(40)23-13-9-11-15-29(23)43-38)31(25)37(42)32-26(20(3)4)18-28(22(7)8)39-34(32)36(41)24-14-10-12-16-30(24)44-39/h9-22H,1-8H3
InChIKeyXRTAFRXJPHWFRN-UHFFFAOYSA-N
XLogP10.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one?
The IUPAC name of 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one (CID 174821538) is 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one.
What is the SMILES notation for 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one?
The canonical SMILES for 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one is CC(C)c1cc(C(C)C)c2sc3ccccc3c(=O)c2c1C(=O)c1c(C(C)C)cc(C(C)C)c2sc3ccccc3c(=O)c12.
What is the InChIKey of 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one?
The InChIKey is XRTAFRXJPHWFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38O3S2/c1-19(2)25-17-27(21(5)6)38-33(35(40)23-13-9-11-15-29(23)43-38)31(25)37(42)32-26(20(3)4)18-28(22(7)8)39-34(32)36(41)24-14-10-12-16-30(24)44-39/h9-22H,1-8H3.
What are the key properties of 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one?
1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one has a molecular weight of 618.86 g/mol, XLogP of 10.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-oxo-2,4-di(propan-2-yl)thioxanthene-1-carbonyl]-2,4-di(propan-2-yl)thioxanthen-9-one is sourced from PubChem (CID 174821538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).