bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium)

C42H57BrO6S2Y3-4 — CID 159521165

IUPACbromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium)
SMILESBrc1[c-]cccc1.C.CC.CC.COC.CSC.O=S(=O)(O)O.OC1(c2[c-]cccc2)c2ccccc2-c2ccccc2-c2ccccc21.[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C25H17O.C6H4Br.C2H6O.C2H6S.2C2H6.CH4.2CH3.H2O4S.3Y/c26-25(18-10-2-1-3-11-18)23-16-8-6-14-21(23)19-12-4-5-13-20(19)22-15-7-9-17-24(22)25;7-6-4-2-1-3-5-6;2*1-3-2;2*1-2;;;;1-5(2,3)4;;;/h1-10,12-17,26H;1-4H;2*1-2H3;2*1-2H3;1H4;2*1H3;(H2,1,2,3,4);;;/q2*-1;;;;;;2*-1;;;;
InChIKeyACYGLTONUDCDJV-UHFFFAOYSA-N
MW1068.67 g/mol
LogP11.84
Rot. Bonds1

About bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium)

bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium) (PubChem CID 159521165) has the molecular formula C42H57BrO6S2Y3-4 and a molecular weight of 1068.67 g/mol. Its IUPAC name is bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium).

Molecular Properties

Compound Namebromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium)
PubChem CID159521165
Molecular FormulaC42H57BrO6S2Y3-4
Molecular Weight1068.67 g/mol
Exact Mass1067.00
IUPAC Namebromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium)
SMILESBrc1[c-]cccc1.C.CC.CC.COC.CSC.O=S(=O)(O)O.OC1(c2[c-]cccc2)c2ccccc2-c2ccccc2-c2ccccc21.[CH3-].[CH3-].[Y].[Y].[Y]
InChIInChI=1S/C25H17O.C6H4Br.C2H6O.C2H6S.2C2H6.CH4.2CH3.H2O4S.3Y/c26-25(18-10-2-1-3-11-18)23-16-8-6-14-21(23)19-12-4-5-13-20(19)22-15-7-9-17-24(22)25;7-6-4-2-1-3-5-6;2*1-3-2;2*1-2;;;;1-5(2,3)4;;;/h1-10,12-17,26H;1-4H;2*1-2H3;2*1-2H3;1H4;2*1H3;(H2,1,2,3,4);;;/q2*-1;;;;;;2*-1;;;;
InChIKeyACYGLTONUDCDJV-UHFFFAOYSA-N
XLogP11.84
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.67
LogP ≤ 511.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium) with MolForge

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Related Compounds

bromomethane;carbanide;bis(N,N-dimethylmethanamine);pentakis(14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene);methanamine;N-methylmethanamine;pentakis(tungsten(2+));bis(yttrium)
CID 161042439
potassium 9,9-di(phenyl)fluorene
CID 164818801
9,9-di(phenyl)fluorene;1,3,5-trimethylbenzene;yttrium
CID 161215177
methane;9-methylfluoren-9-ol
CID 160708378
1,3-diethyl-5-propylbenzene;14,14-di(phenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;yttrium
CID 159907168
ethane;9-methoxy-9-methylfluorene
CID 91285741
14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol
CID 13358152
bromobenzene;iridium;pyridine
CID 87645537
9,9-diphenylfluorene;methoxymethane
CID 143139467
ethane;9-(4-methylphenyl)fluoren-9-ol
CID 91233628
1-bromo-2-phenylbenzene;ethane;hydron;14-(2-phenylphenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene];tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-one
CID 161247327
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174

Frequently Asked Questions

What is the IUPAC name of bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium)?
The IUPAC name of bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium) (CID 159521165) is bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium).
What is the SMILES notation for bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium)?
The canonical SMILES for bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium) is Brc1[c-]cccc1.C.CC.CC.COC.CSC.O=S(=O)(O)O.OC1(c2[c-]cccc2)c2ccccc2-c2ccccc2-c2ccccc21.[CH3-].[CH3-].[Y].[Y].[Y].
What is the InChIKey of bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium)?
The InChIKey is ACYGLTONUDCDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17O.C6H4Br.C2H6O.C2H6S.2C2H6.CH4.2CH3.H2O4S.3Y/c26-25(18-10-2-1-3-11-18)23-16-8-6-14-21(23)19-12-4-5-13-20(19)22-15-7-9-17-24(22)25;7-6-4-2-1-3-5-6;2*1-3-2;2*1-2;;;;1-5(2,3)4;;;/h1-10,12-17,26H;1-4H;2*1-2H3;2*1-2H3;1H4;2*1H3;(H2,1,2,3,4);;;/q2*-1;;;;;;2*-1;;;;.
What are the key properties of bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium)?
bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium) has a molecular weight of 1068.67 g/mol, XLogP of 11.84, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;carbanide;ethane;methane;methoxymethane;methylsulfanylmethane;14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol;sulfuric acid;tris(yttrium) is sourced from PubChem (CID 159521165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).