4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one

C39H24O4S2 — CID 10484001

IUPAC4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccc3ccccc3c2)c1Cc1c(Sc2ccc3ccccc3c2)c2ccccc2oc1=O
InChIInChI=1S/C39H24O4S2/c40-38-32(36(30-13-5-7-15-34(30)42-38)44-28-19-17-24-9-1-3-11-26(24)21-28)23-33-37(31-14-6-8-16-35(31)43-39(33)41)45-29-20-18-25-10-2-4-12-27(25)22-29/h1-22H,23H2
InChIKeyOOHBIFDOCPCHQB-UHFFFAOYSA-N
MW620.75 g/mol
LogP10.10
Rot. Bonds6

About 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one

4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one (PubChem CID 10484001) has the molecular formula C39H24O4S2 and a molecular weight of 620.75 g/mol. Its IUPAC name is 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one
PubChem CID10484001
Molecular FormulaC39H24O4S2
Molecular Weight620.75 g/mol
Exact Mass620.11
IUPAC Name4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccc3ccccc3c2)c1Cc1c(Sc2ccc3ccccc3c2)c2ccccc2oc1=O
InChIInChI=1S/C39H24O4S2/c40-38-32(36(30-13-5-7-15-34(30)42-38)44-28-19-17-24-9-1-3-11-26(24)21-28)23-33-37(31-14-6-8-16-35(31)43-39(33)41)45-29-20-18-25-10-2-4-12-27(25)22-29/h1-22H,23H2
InChIKeyOOHBIFDOCPCHQB-UHFFFAOYSA-N
XLogP10.10
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Fluorophenyl)-7-(3-fluoro-5-phenylphenyl)sulfanylchromen-2-one
CID 23370162
1-Benzoyloxy--5-benzoylmerkapto-naphthalin
CID 129649121
3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one
CID 10371504
3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one
CID 11757790
4-(2,5-Dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 11203966
4-(4-Bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 20633774
3,3'-Methylenebis[4-tosylcoumarin]
CID 22743464
Naphthalen-2-yl-phenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 59850752
[4-(2-Methylprop-2-enoyloxy)phenyl]-naphthalen-2-yl-phenylsulfanium
CID 59850763
(8-Benzoylsulfanylnaphthalen-1-yl) benzoate
CID 117696709
[10-(Cyclohexanecarbonyloxy)-3-phenylsulfanylanthracen-9-yl] cyclohexanecarboxylate
CID 139894832
(10-Benzoyloxy-3-phenylsulfanylanthracen-9-yl) benzoate
CID 139894833

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one?
The IUPAC name of 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one (CID 10484001) is 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one.
What is the SMILES notation for 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one?
The canonical SMILES for 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one is O=c1oc2ccccc2c(Sc2ccc3ccccc3c2)c1Cc1c(Sc2ccc3ccccc3c2)c2ccccc2oc1=O.
What is the InChIKey of 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one?
The InChIKey is OOHBIFDOCPCHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24O4S2/c40-38-32(36(30-13-5-7-15-34(30)42-38)44-28-19-17-24-9-1-3-11-26(24)21-28)23-33-37(31-14-6-8-16-35(31)43-39(33)41)45-29-20-18-25-10-2-4-12-27(25)22-29/h1-22H,23H2.
What are the key properties of 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one?
4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one has a molecular weight of 620.75 g/mol, XLogP of 10.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-ylsulfanyl-3-[(4-naphthalen-2-ylsulfanyl-2-oxochromen-3-yl)methyl]chromen-2-one is sourced from PubChem (CID 10484001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).