[3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane

C63H52O5S — CID 143925290

IUPAC[3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane
SMILESCC.CCC.CS.O=C(c1cc(C(=O)c2cccc3ccccc23)cc(C(=O)c2cccc3ccccc23)c1)c1cc(C(=O)c2cccc3ccccc23)cc(C(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C57H34O5.C3H8.C2H6.CH4S/c58-53(39-29-41(54(59)49-25-9-17-35-13-1-5-21-45(35)49)33-42(30-39)55(60)50-26-10-18-36-14-2-6-22-46(36)50)40-31-43(56(61)51-27-11-19-37-15-3-7-23-47(37)51)34-44(32-40)57(62)52-28-12-20-38-16-4-8-24-48(38)52;1-3-2;2*1-2/h1-34H;3H2,1-2H3;1-2H3;2H,1H3
InChIKeyQYHRQWSHOXQINA-UHFFFAOYSA-N
MW921.17 g/mol
LogP15.44
Rot. Bonds10

About [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane

[3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane (PubChem CID 143925290) has the molecular formula C63H52O5S and a molecular weight of 921.17 g/mol. Its IUPAC name is [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane.

Molecular Properties

Compound Name[3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane
PubChem CID143925290
Molecular FormulaC63H52O5S
Molecular Weight921.17 g/mol
Exact Mass920.35
IUPAC Name[3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane
SMILESCC.CCC.CS.O=C(c1cc(C(=O)c2cccc3ccccc23)cc(C(=O)c2cccc3ccccc23)c1)c1cc(C(=O)c2cccc3ccccc23)cc(C(=O)c2cccc3ccccc23)c1
InChIInChI=1S/C57H34O5.C3H8.C2H6.CH4S/c58-53(39-29-41(54(59)49-25-9-17-35-13-1-5-21-45(35)49)33-42(30-39)55(60)50-26-10-18-36-14-2-6-22-46(36)50)40-31-43(56(61)51-27-11-19-37-15-3-7-23-47(37)51)34-44(32-40)57(62)52-28-12-20-38-16-4-8-24-48(38)52;1-3-2;2*1-2/h1-34H;3H2,1-2H3;1-2H3;2H,1H3
InChIKeyQYHRQWSHOXQINA-UHFFFAOYSA-N
XLogP15.44
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.17
LogP ≤ 515.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(naphthalene-1-carbonyl)benzoate
CID 6947576
3-methoxycarbonyl-5-(naphthalene-1-carbonyl)benzoic acid
CID 174782525
naphthalen-1-yl-(4-phenylphenyl)methanone
CID 23218936
(6-ethylnaphthalen-1-yl)-phenylmethanone
CID 67944513
benzene-1,3,5-tricarboxylic acid;naphthalene-1-carboxylic acid
CID 70544806
ethane;N-ethylnaphthalene-1-carboxamide;propane
CID 144944456
methane;naphthalen-1-yl(phenyl)methanone;sulfuric acid
CID 70453659
methylsulfonylbenzene;naphthalen-1-yl(phenyl)methanone
CID 174806443
naphthalen-1-yl-(4-propan-2-ylsulfanylphenyl)methanone
CID 11197546
(2,5-dimethylphenyl)-naphthalen-1-ylmethanone
CID 43337274
sodium naphthalene-1-carbothioate
CID 134872711
naphthalen-1-yl-(1-propylpyrazol-4-yl)methanone
CID 62717590

Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane?
The IUPAC name of [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane (CID 143925290) is [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane.
What is the SMILES notation for [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane?
The canonical SMILES for [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane is CC.CCC.CS.O=C(c1cc(C(=O)c2cccc3ccccc23)cc(C(=O)c2cccc3ccccc23)c1)c1cc(C(=O)c2cccc3ccccc23)cc(C(=O)c2cccc3ccccc23)c1.
What is the InChIKey of [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane?
The InChIKey is QYHRQWSHOXQINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34O5.C3H8.C2H6.CH4S/c58-53(39-29-41(54(59)49-25-9-17-35-13-1-5-21-45(35)49)33-42(30-39)55(60)50-26-10-18-36-14-2-6-22-46(36)50)40-31-43(56(61)51-27-11-19-37-15-3-7-23-47(37)51)34-44(32-40)57(62)52-28-12-20-38-16-4-8-24-48(38)52;1-3-2;2*1-2/h1-34H;3H2,1-2H3;1-2H3;2H,1H3.
What are the key properties of [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane?
[3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane has a molecular weight of 921.17 g/mol, XLogP of 15.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis(naphthalene-1-carbonyl)benzoyl]-5-(naphthalene-1-carbonyl)phenyl]-naphthalen-1-ylmethanone;ethane;methanethiol;propane is sourced from PubChem (CID 143925290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).