3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium

C47H54F3N2O2+ — CID 58160782

IUPAC3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C1(C)C)N2CCc1ccc(OC(C)C)cc1
InChIInChI=1S/C47H54F3N2O2/c1-31(2)53-37-19-14-34(15-20-37)25-27-51-41-23-13-33(5)29-39(41)45(6,7)43(51)11-10-12-44-46(8,9)40-30-36(47(48,49)50)18-24-42(40)52(44)28-26-35-16-21-38(22-17-35)54-32(3)4/h10-24,29-32H,25-28H2,1-9H3/q+1
InChIKeyJVLJBLUNBIKNRJ-UHFFFAOYSA-N
MW735.96 g/mol
LogP11.69
Rot. Bonds12

About 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium

3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium (PubChem CID 58160782) has the molecular formula C47H54F3N2O2+ and a molecular weight of 735.96 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium
PubChem CID58160782
Molecular FormulaC47H54F3N2O2+
Molecular Weight735.96 g/mol
Exact Mass735.41
IUPAC Name3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C1(C)C)N2CCc1ccc(OC(C)C)cc1
InChIInChI=1S/C47H54F3N2O2/c1-31(2)53-37-19-14-34(15-20-37)25-27-51-41-23-13-33(5)29-39(41)45(6,7)43(51)11-10-12-44-46(8,9)40-30-36(47(48,49)50)18-24-42(40)52(44)28-26-35-16-21-38(22-17-35)54-32(3)4/h10-24,29-32H,25-28H2,1-9H3/q+1
InChIKeyJVLJBLUNBIKNRJ-UHFFFAOYSA-N
XLogP11.69
TPSA24.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.96
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium?
The IUPAC name of 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium (CID 58160782) is 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium.
What is the SMILES notation for 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium?
The canonical SMILES for 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C1=[N+](CCc3ccc(OC(C)C)cc3)c3ccc(C(F)(F)F)cc3C1(C)C)N2CCc1ccc(OC(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium?
The InChIKey is JVLJBLUNBIKNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54F3N2O2/c1-31(2)53-37-19-14-34(15-20-37)25-27-51-41-23-13-33(5)29-39(41)45(6,7)43(51)11-10-12-44-46(8,9)40-30-36(47(48,49)50)18-24-42(40)52(44)28-26-35-16-21-38(22-17-35)54-32(3)4/h10-24,29-32H,25-28H2,1-9H3/q+1.
What are the key properties of 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium?
3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium has a molecular weight of 735.96 g/mol, XLogP of 11.69, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-5-(trifluoromethyl)-2-[(E,3E)-3-[3,3,5-trimethyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]indol-2-ylidene]prop-1-enyl]indol-1-ium is sourced from PubChem (CID 58160782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).