4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane

C139H182O12 — CID 159233009

IUPAC4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane
SMILESCCCOC(CC1C2CC3CC(C2)CC1C3)Oc1ccc(CC)cc1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(OC(CC2CC3CCC2C3)OC2CC3CC2C2C4CCC(C4)C32)cc1.CCc1ccc(OC(CC2CCCCCC2)OCc2ccccc2)cc1.CCc1ccc(OC(CC2c3ccccc3-c3ccccc32)OCCC2CCCCC2)cc1
InChIInChI=1S/C31H36O2.C29H40O2.C24H32O2.C23H34O2.4C8H10O/c1-2-23-16-18-25(19-17-23)33-31(32-21-20-24-10-4-3-5-11-24)22-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30;1-2-17-4-9-24(10-5-17)30-27(16-22-12-18-3-6-19(22)11-18)31-26-15-23-14-25(26)29-21-8-7-20(13-21)28(23)29;1-2-20-14-16-23(17-15-20)26-24(18-21-10-6-3-4-7-11-21)25-19-22-12-8-5-9-13-22;1-3-9-24-23(25-21-7-5-16(4-2)6-8-21)15-22-19-11-17-10-18(13-19)14-20(22)12-17;4*1-2-7-3-5-8(9)6-4-7/h6-9,12-19,24,30-31H,2-5,10-11,20-22H2,1H3;4-5,9-10,18-23,25-29H,2-3,6-8,11-16H2,1H3;5,8-9,12-17,21,24H,2-4,6-7,10-11,18-19H2,1H3;5-8,17-20,22-23H,3-4,9-15H2,1-2H3;4*3-6,9H,2H2,1H3
InChIKeyKTDDBQSQPCPZAC-UHFFFAOYSA-N
MW2044.97 g/mol
LogP35.20
Rot. Bonds36

About 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane

4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane (PubChem CID 159233009) has the molecular formula C139H182O12 and a molecular weight of 2044.97 g/mol. Its IUPAC name is 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane.

Molecular Properties

Compound Name4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane
PubChem CID159233009
Molecular FormulaC139H182O12
Molecular Weight2044.97 g/mol
Exact Mass2043.36
IUPAC Name4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane
SMILESCCCOC(CC1C2CC3CC(C2)CC1C3)Oc1ccc(CC)cc1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(OC(CC2CC3CCC2C3)OC2CC3CC2C2C4CCC(C4)C32)cc1.CCc1ccc(OC(CC2CCCCCC2)OCc2ccccc2)cc1.CCc1ccc(OC(CC2c3ccccc3-c3ccccc32)OCCC2CCCCC2)cc1
InChIInChI=1S/C31H36O2.C29H40O2.C24H32O2.C23H34O2.4C8H10O/c1-2-23-16-18-25(19-17-23)33-31(32-21-20-24-10-4-3-5-11-24)22-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30;1-2-17-4-9-24(10-5-17)30-27(16-22-12-18-3-6-19(22)11-18)31-26-15-23-14-25(26)29-21-8-7-20(13-21)28(23)29;1-2-20-14-16-23(17-15-20)26-24(18-21-10-6-3-4-7-11-21)25-19-22-12-8-5-9-13-22;1-3-9-24-23(25-21-7-5-16(4-2)6-8-21)15-22-19-11-17-10-18(13-19)14-20(22)12-17;4*1-2-7-3-5-8(9)6-4-7/h6-9,12-19,24,30-31H,2-5,10-11,20-22H2,1H3;4-5,9-10,18-23,25-29H,2-3,6-8,11-16H2,1H3;5,8-9,12-17,21,24H,2-4,6-7,10-11,18-19H2,1H3;5-8,17-20,22-23H,3-4,9-15H2,1-2H3;4*3-6,9H,2H2,1H3
InChIKeyKTDDBQSQPCPZAC-UHFFFAOYSA-N
XLogP35.20
TPSA154.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002044.97
LogP ≤ 535.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane?
The IUPAC name of 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane (CID 159233009) is 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane.
What is the SMILES notation for 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane?
The canonical SMILES for 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane is CCCOC(CC1C2CC3CC(C2)CC1C3)Oc1ccc(CC)cc1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.CCc1ccc(OC(CC2CC3CCC2C3)OC2CC3CC2C2C4CCC(C4)C32)cc1.CCc1ccc(OC(CC2CCCCCC2)OCc2ccccc2)cc1.CCc1ccc(OC(CC2c3ccccc3-c3ccccc32)OCCC2CCCCC2)cc1.
What is the InChIKey of 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane?
The InChIKey is KTDDBQSQPCPZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36O2.C29H40O2.C24H32O2.C23H34O2.4C8H10O/c1-2-23-16-18-25(19-17-23)33-31(32-21-20-24-10-4-3-5-11-24)22-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30;1-2-17-4-9-24(10-5-17)30-27(16-22-12-18-3-6-19(22)11-18)31-26-15-23-14-25(26)29-21-8-7-20(13-21)28(23)29;1-2-20-14-16-23(17-15-20)26-24(18-21-10-6-3-4-7-11-21)25-19-22-12-8-5-9-13-22;1-3-9-24-23(25-21-7-5-16(4-2)6-8-21)15-22-19-11-17-10-18(13-19)14-20(22)12-17;4*1-2-7-3-5-8(9)6-4-7/h6-9,12-19,24,30-31H,2-5,10-11,20-22H2,1H3;4-5,9-10,18-23,25-29H,2-3,6-8,11-16H2,1H3;5,8-9,12-17,21,24H,2-4,6-7,10-11,18-19H2,1H3;5-8,17-20,22-23H,3-4,9-15H2,1-2H3;4*3-6,9H,2H2,1H3.
What are the key properties of 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane?
4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane has a molecular weight of 2044.97 g/mol, XLogP of 35.20, 36 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-bicyclo[2.2.1]heptanyl)-1-(4-ethylphenoxy)ethoxy]tetracyclo[6.2.1.13,6.02,7]dodecane;9-[2-(2-cyclohexylethoxy)-2-(4-ethylphenoxy)ethyl]-9H-fluorene;tetrakis(4-ethylphenol);[2-(4-ethylphenoxy)-2-phenylmethoxyethyl]cycloheptane;2-[2-(4-ethylphenoxy)-2-propoxyethyl]adamantane is sourced from PubChem (CID 159233009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).