2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline

C52H58F6N2O2 — CID 162605518

IUPAC2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline
SMILESC=C(/C=C/C=C/C=C/C=C1/N(CCc2ccc(OC(C)C)cc2)c2ccc(C(F)(F)F)cc2C1(C)C)C(C)(C)c1cc(C(F)(F)F)ccc1NCCc1ccc(OC(C)C)cc1
InChIInChI=1S/C52H58F6N2O2/c1-35(2)61-42-23-17-38(18-24-42)29-31-59-46-27-21-40(51(53,54)55)33-44(46)49(6,7)37(5)15-13-11-10-12-14-16-48-50(8,9)45-34-41(52(56,57)58)22-28-47(45)60(48)32-30-39-19-25-43(26-20-39)62-36(3)4/h10-28,33-36,59H,5,29-32H2,1-4,6-9H3/b11-10+,14-12+,15-13+,48-16+
InChIKeyHXHCXDXZBVMJHS-CMBJILINSA-N
MW857.04 g/mol
LogP14.38
Rot. Bonds17

About 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline

2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline (PubChem CID 162605518) has the molecular formula C52H58F6N2O2 and a molecular weight of 857.04 g/mol. Its IUPAC name is 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline
PubChem CID162605518
Molecular FormulaC52H58F6N2O2
Molecular Weight857.04 g/mol
Exact Mass856.44
IUPAC Name2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline
SMILESC=C(/C=C/C=C/C=C/C=C1/N(CCc2ccc(OC(C)C)cc2)c2ccc(C(F)(F)F)cc2C1(C)C)C(C)(C)c1cc(C(F)(F)F)ccc1NCCc1ccc(OC(C)C)cc1
InChIInChI=1S/C52H58F6N2O2/c1-35(2)61-42-23-17-38(18-24-42)29-31-59-46-27-21-40(51(53,54)55)33-44(46)49(6,7)37(5)15-13-11-10-12-14-16-48-50(8,9)45-34-41(52(56,57)58)22-28-47(45)60(48)32-30-39-19-25-43(26-20-39)62-36(3)4/h10-28,33-36,59H,5,29-32H2,1-4,6-9H3/b11-10+,14-12+,15-13+,48-16+
InChIKeyHXHCXDXZBVMJHS-CMBJILINSA-N
XLogP14.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.04
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline (CID 162605518) is 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline is C=C(/C=C/C=C/C=C/C=C1/N(CCc2ccc(OC(C)C)cc2)c2ccc(C(F)(F)F)cc2C1(C)C)C(C)(C)c1cc(C(F)(F)F)ccc1NCCc1ccc(OC(C)C)cc1.
What is the InChIKey of 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline?
The InChIKey is HXHCXDXZBVMJHS-CMBJILINSA-N. The full InChI is InChI=1S/C52H58F6N2O2/c1-35(2)61-42-23-17-38(18-24-42)29-31-59-46-27-21-40(51(53,54)55)33-44(46)49(6,7)37(5)15-13-11-10-12-14-16-48-50(8,9)45-34-41(52(56,57)58)22-28-47(45)60(48)32-30-39-19-25-43(26-20-39)62-36(3)4/h10-28,33-36,59H,5,29-32H2,1-4,6-9H3/b11-10+,14-12+,15-13+,48-16+.
What are the key properties of 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline?
2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline has a molecular weight of 857.04 g/mol, XLogP of 14.38, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,6E,8E,10E)-10-[3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)indol-2-ylidene]-2-methyl-3-methylidenedeca-4,6,8-trien-2-yl]-N-[2-(4-propan-2-yloxyphenyl)ethyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 162605518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).