2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline

C43H29F6NO — CID 166850205

IUPAC2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline
SMILESNc1ccccc1OCc1ccc(-c2ccc3cc(-c4ccc(-c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5)cc4)ccc3c2)cc1
InChIInChI=1S/C43H29F6NO/c44-42(45,46)38-23-37(24-39(25-38)43(47,48)49)32-15-11-29(12-16-32)28-9-13-31(14-10-28)34-18-20-35-21-33(17-19-36(35)22-34)30-7-5-27(6-8-30)26-51-41-4-2-1-3-40(41)50/h1-25H,26,50H2
InChIKeyDNTFSLYYHBWZET-UHFFFAOYSA-N
MW689.70 g/mol
LogP12.71
Rot. Bonds7

About 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline

2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline (PubChem CID 166850205) has the molecular formula C43H29F6NO and a molecular weight of 689.70 g/mol. Its IUPAC name is 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline.

Molecular Properties

Compound Name2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline
PubChem CID166850205
Molecular FormulaC43H29F6NO
Molecular Weight689.70 g/mol
Exact Mass689.22
IUPAC Name2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline
SMILESNc1ccccc1OCc1ccc(-c2ccc3cc(-c4ccc(-c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5)cc4)ccc3c2)cc1
InChIInChI=1S/C43H29F6NO/c44-42(45,46)38-23-37(24-39(25-38)43(47,48)49)32-15-11-29(12-16-32)28-9-13-31(14-10-28)34-18-20-35-21-33(17-19-36(35)22-34)30-7-5-27(6-8-30)26-51-41-4-2-1-3-40(41)50/h1-25H,26,50H2
InChIKeyDNTFSLYYHBWZET-UHFFFAOYSA-N
XLogP12.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.70
LogP ≤ 512.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline?
The IUPAC name of 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline (CID 166850205) is 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline.
What is the SMILES notation for 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline?
The canonical SMILES for 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline is Nc1ccccc1OCc1ccc(-c2ccc3cc(-c4ccc(-c5ccc(-c6cc(C(F)(F)F)cc(C(F)(F)F)c6)cc5)cc4)ccc3c2)cc1.
What is the InChIKey of 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline?
The InChIKey is DNTFSLYYHBWZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29F6NO/c44-42(45,46)38-23-37(24-39(25-38)43(47,48)49)32-15-11-29(12-16-32)28-9-13-31(14-10-28)34-18-20-35-21-33(17-19-36(35)22-34)30-7-5-27(6-8-30)26-51-41-4-2-1-3-40(41)50/h1-25H,26,50H2.
What are the key properties of 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline?
2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline has a molecular weight of 689.70 g/mol, XLogP of 12.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]phenyl]naphthalen-2-yl]phenyl]methoxy]aniline is sourced from PubChem (CID 166850205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).