ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol

C97H136O6 — CID 160695499

IUPACethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol
SMILESC.CC.CC.CC.CC.CC.CC1CC2C(C1)C1CC2C2C3CCC(C3)C12.CC1CC2C3CCC(C3)C2C1.CC1CC2C3CCC(C3)C2C1.Oc1cccc2ccccc12.Oc1cccc2ccccc12.Oc1cccc2ccccc12.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H24.2C11H18.3C10H8O.3C6H6O.5C2H6.CH4/c1-8-4-11-12(5-8)14-7-13(11)15-9-2-3-10(6-9)16(14)15;2*1-7-4-10-8-2-3-9(6-8)11(10)5-7;3*11-10-7-3-5-8-4-1-2-6-9(8)10;3*7-6-4-2-1-3-5-6;5*1-2;/h8-16H,2-7H2,1H3;2*7-11H,2-6H2,1H3;3*1-7,11H;3*1-5,7H;5*1-2H3;1H4
InChIKeyRPYDWVHTUPAYCI-UHFFFAOYSA-N
MW1398.15 g/mol
LogP27.70
Rot. Bonds

About ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol

ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol (PubChem CID 160695499) has the molecular formula C97H136O6 and a molecular weight of 1398.15 g/mol. Its IUPAC name is ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol.

Molecular Properties

Compound Nameethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol
PubChem CID160695499
Molecular FormulaC97H136O6
Molecular Weight1398.15 g/mol
Exact Mass1397.03
IUPAC Nameethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol
SMILESC.CC.CC.CC.CC.CC.CC1CC2C(C1)C1CC2C2C3CCC(C3)C12.CC1CC2C3CCC(C3)C2C1.CC1CC2C3CCC(C3)C2C1.Oc1cccc2ccccc12.Oc1cccc2ccccc12.Oc1cccc2ccccc12.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1
InChIInChI=1S/C16H24.2C11H18.3C10H8O.3C6H6O.5C2H6.CH4/c1-8-4-11-12(5-8)14-7-13(11)15-9-2-3-10(6-9)16(14)15;2*1-7-4-10-8-2-3-9(6-8)11(10)5-7;3*11-10-7-3-5-8-4-1-2-6-9(8)10;3*7-6-4-2-1-3-5-6;5*1-2;/h8-16H,2-7H2,1H3;2*7-11H,2-6H2,1H3;3*1-7,11H;3*1-5,7H;5*1-2H3;1H4
InChIKeyRPYDWVHTUPAYCI-UHFFFAOYSA-N
XLogP27.70
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.15
LogP ≤ 527.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol with MolForge

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Related Compounds

ethane;methane;bis(naphthalen-1-ol);phenol;propane
CID 158772612
ethane;phenol;propane;tricyclo[5.2.1.02,6]decane
CID 158010646
bis(4,4-dimethyltricyclo[5.2.1.02,6]decane);ethane;phenol
CID 159244337
chloromethane;ethane;naphthalen-1-ol
CID 144848699
cumene;4-methyltricyclo[5.2.1.02,6]decane;propane;1,2,4,5-tetramethylcyclohexane
CID 159134551
1,1-dimethoxyethane;ethane;1-ethoxyethoxybenzene;1-ethoxy-1-methoxyethane;5-[1-[[4-[1-(6-hydroxynaphthalen-1-yl)oxyethoxymethyl]cyclohexyl]methoxy]ethoxy]naphthalen-2-ol;1-methoxyethoxybenzene;tris(4-methylphenol);1-methyl-4-[1-[[4-(1-phenoxyethoxymethyl)cyclohexyl]methoxy]ethoxy]benzene;4-methyltricyclo[5.2.1.02,6]decane;bis(pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane);phenol;1-[4-(1-phenoxyethoxy)cyclohexyl]oxyethoxybenzene;toluene;heptakis(tricyclo[5.2.1.02,6]decane)
CID 159673023
tetrakis(naphthalen-1-ol);titanium
CID 18400436
naphthalene;naphthalen-1-ol
CID 174561564
butane;naphthalen-1-ol
CID 142905950
bis(naphthalen-1-ol);titanium(2+);dichloride
CID 21243627
bis(naphthalen-1-ol);zirconium(2+);dichloride
CID 21243616
naphthalen-1-ol;zinc;hydrate
CID 175263139

Frequently Asked Questions

What is the IUPAC name of ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol?
The IUPAC name of ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol (CID 160695499) is ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol.
What is the SMILES notation for ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol?
The canonical SMILES for ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol is C.CC.CC.CC.CC.CC.CC1CC2C(C1)C1CC2C2C3CCC(C3)C12.CC1CC2C3CCC(C3)C2C1.CC1CC2C3CCC(C3)C2C1.Oc1cccc2ccccc12.Oc1cccc2ccccc12.Oc1cccc2ccccc12.Oc1ccccc1.Oc1ccccc1.Oc1ccccc1.
What is the InChIKey of ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol?
The InChIKey is RPYDWVHTUPAYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24.2C11H18.3C10H8O.3C6H6O.5C2H6.CH4/c1-8-4-11-12(5-8)14-7-13(11)15-9-2-3-10(6-9)16(14)15;2*1-7-4-10-8-2-3-9(6-8)11(10)5-7;3*11-10-7-3-5-8-4-1-2-6-9(8)10;3*7-6-4-2-1-3-5-6;5*1-2;/h8-16H,2-7H2,1H3;2*7-11H,2-6H2,1H3;3*1-7,11H;3*1-5,7H;5*1-2H3;1H4.
What are the key properties of ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol?
ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol has a molecular weight of 1398.15 g/mol, XLogP of 27.70, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;11-methylpentacyclo[6.5.1.13,6.02,7.09,13]pentadecane;bis(4-methyltricyclo[5.2.1.02,6]decane);tris(naphthalen-1-ol);phenol is sourced from PubChem (CID 160695499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).