2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline

C40H28F9NO — CID 166850472

IUPAC2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1OCc1ccc(-c2ccc3cc(C4C=CC=C(C5=CC(C(F)(F)F)=CCC(C(F)(F)F)=C5)C=C4)ccc3c2)cc1
InChIInChI=1S/C40H28F9NO/c41-38(42,43)33-14-15-34(39(44,45)46)21-32(20-33)26-3-1-2-25(8-9-26)28-10-12-31-19-29(11-13-30(31)18-28)27-6-4-24(5-7-27)23-51-37-22-35(40(47,48)49)16-17-36(37)50/h1-14,16-22,25H,15,23,50H2
InChIKeyVAERPTZPBVBDAW-UHFFFAOYSA-N
MW709.65 g/mol
LogP12.13
Rot. Bonds6

About 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline

2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline (PubChem CID 166850472) has the molecular formula C40H28F9NO and a molecular weight of 709.65 g/mol. Its IUPAC name is 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline
PubChem CID166850472
Molecular FormulaC40H28F9NO
Molecular Weight709.65 g/mol
Exact Mass709.20
IUPAC Name2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline
SMILESNc1ccc(C(F)(F)F)cc1OCc1ccc(-c2ccc3cc(C4C=CC=C(C5=CC(C(F)(F)F)=CCC(C(F)(F)F)=C5)C=C4)ccc3c2)cc1
InChIInChI=1S/C40H28F9NO/c41-38(42,43)33-14-15-34(39(44,45)46)21-32(20-33)26-3-1-2-25(8-9-26)28-10-12-31-19-29(11-13-30(31)18-28)27-6-4-24(5-7-27)23-51-37-22-35(40(47,48)49)16-17-36(37)50/h1-14,16-22,25H,15,23,50H2
InChIKeyVAERPTZPBVBDAW-UHFFFAOYSA-N
XLogP12.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.65
LogP ≤ 512.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline (CID 166850472) is 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline is Nc1ccc(C(F)(F)F)cc1OCc1ccc(-c2ccc3cc(C4C=CC=C(C5=CC(C(F)(F)F)=CCC(C(F)(F)F)=C5)C=C4)ccc3c2)cc1.
What is the InChIKey of 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline?
The InChIKey is VAERPTZPBVBDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28F9NO/c41-38(42,43)33-14-15-34(39(44,45)46)21-32(20-33)26-3-1-2-25(8-9-26)28-10-12-31-19-29(11-13-30(31)18-28)27-6-4-24(5-7-27)23-51-37-22-35(40(47,48)49)16-17-36(37)50/h1-14,16-22,25H,15,23,50H2.
What are the key properties of 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline?
2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline has a molecular weight of 709.65 g/mol, XLogP of 12.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[4-[3,6-bis(trifluoromethyl)cyclohepta-1,3,6-trien-1-yl]cyclohepta-2,4,6-trien-1-yl]naphthalen-2-yl]phenyl]methoxy]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 166850472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).