N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline

C47H47F6N3 — CID 59222814

IUPACN-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCCN1C(=CC=C2CCC(C=CC3N(CC)c4ccc(C(F)(F)F)cc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C47H47F6N3/c1-7-54-39-25-23-33(46(48,49)50)29-37(39)44(3,4)41(54)27-21-31-19-20-32(43(31)56(35-15-11-9-12-16-35)36-17-13-10-14-18-36)22-28-42-45(5,6)38-30-34(47(51,52)53)24-26-40(38)55(42)8-2/h9-18,21-30,41H,7-8,19-20H2,1-6H3
InChIKeyYODVUPJVLLUINZ-UHFFFAOYSA-N
MW767.90 g/mol
LogP13.28
Rot. Bonds8

About N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline

N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 59222814) has the molecular formula C47H47F6N3 and a molecular weight of 767.90 g/mol. Its IUPAC name is N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline
PubChem CID59222814
Molecular FormulaC47H47F6N3
Molecular Weight767.90 g/mol
Exact Mass767.37
IUPAC NameN-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline
SMILESCCN1C(=CC=C2CCC(C=CC3N(CC)c4ccc(C(F)(F)F)cc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C47H47F6N3/c1-7-54-39-25-23-33(46(48,49)50)29-37(39)44(3,4)41(54)27-21-31-19-20-32(43(31)56(35-15-11-9-12-16-35)36-17-13-10-14-18-36)22-28-42-45(5,6)38-30-34(47(51,52)53)24-26-40(38)55(42)8-2/h9-18,21-30,41H,7-8,19-20H2,1-6H3
InChIKeyYODVUPJVLLUINZ-UHFFFAOYSA-N
XLogP13.28
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.90
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(2E)-2-[(E)-3-[1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethyl-3-(2,2,2-trifluoroethyl)benzo[e]indole
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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The IUPAC name of N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline (CID 59222814) is N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The canonical SMILES for N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline is CCN1C(=CC=C2CCC(C=CC3N(CC)c4ccc(C(F)(F)F)cc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline?
The InChIKey is YODVUPJVLLUINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F6N3/c1-7-54-39-25-23-33(46(48,49)50)29-37(39)44(3,4)41(54)27-21-31-19-20-32(43(31)56(35-15-11-9-12-16-35)36-17-13-10-14-18-36)22-28-42-45(5,6)38-30-34(47(51,52)53)24-26-40(38)55(42)8-2/h9-18,21-30,41H,7-8,19-20H2,1-6H3.
What are the key properties of N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline?
N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 767.90 g/mol, XLogP of 13.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)-2H-indol-2-yl]ethenyl]-5-[2-[1-ethyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 59222814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).