4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

C39H36O4S2 — CID 10326697

IUPAC4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESCC(C)(C)c1ccc(Sc2c(Cc3c(Sc4ccc(C(C)(C)C)cc4)c4ccccc4oc3=O)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C39H36O4S2/c1-38(2,3)24-15-19-26(20-16-24)44-34-28-11-7-9-13-32(28)42-36(40)30(34)23-31-35(29-12-8-10-14-33(29)43-37(31)41)45-27-21-17-25(18-22-27)39(4,5)6/h7-22H,23H2,1-6H3
InChIKeyWNCMHWYQTXLBCY-UHFFFAOYSA-N
MW632.85 g/mol
LogP10.39
Rot. Bonds6

About 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (PubChem CID 10326697) has the molecular formula C39H36O4S2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
PubChem CID10326697
Molecular FormulaC39H36O4S2
Molecular Weight632.85 g/mol
Exact Mass632.21
IUPAC Name4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESCC(C)(C)c1ccc(Sc2c(Cc3c(Sc4ccc(C(C)(C)C)cc4)c4ccccc4oc3=O)c(=O)oc3ccccc23)cc1
InChIInChI=1S/C39H36O4S2/c1-38(2,3)24-15-19-26(20-16-24)44-34-28-11-7-9-13-32(28)42-36(40)30(34)23-31-35(29-12-8-10-14-33(29)43-37(31)41)45-27-21-17-25(18-22-27)39(4,5)6/h7-22H,23H2,1-6H3
InChIKeyWNCMHWYQTXLBCY-UHFFFAOYSA-N
XLogP10.39
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (CID 10326697) is 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is CC(C)(C)c1ccc(Sc2c(Cc3c(Sc4ccc(C(C)(C)C)cc4)c4ccccc4oc3=O)c(=O)oc3ccccc23)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The InChIKey is WNCMHWYQTXLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O4S2/c1-38(2,3)24-15-19-26(20-16-24)44-34-28-11-7-9-13-32(28)42-36(40)30(34)23-31-35(29-12-8-10-14-33(29)43-37(31)41)45-27-21-17-25(18-22-27)39(4,5)6/h7-22H,23H2,1-6H3.
What are the key properties of 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one has a molecular weight of 632.85 g/mol, XLogP of 10.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanyl-3-[[4-(4-tert-butylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is sourced from PubChem (CID 10326697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).