10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde

C41H28F6N2O3 — CID 175038678

IUPAC10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde
SMILESNc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)c4ccccc4C(C=O)c4ccccc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C41H28F6N2O3/c42-40(43,44)35-21-26(48)13-19-37(35)51-28-15-9-24(10-16-28)39(33-7-3-1-5-30(33)32(23-50)31-6-2-4-8-34(31)39)25-11-17-29(18-12-25)52-38-20-14-27(49)22-36(38)41(45,46)47/h1-23,32H,48-49H2
InChIKeyYIKCCHSYDIMABM-UHFFFAOYSA-N
MW710.67 g/mol
LogP10.50
Rot. Bonds7

About 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde

10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde (PubChem CID 175038678) has the molecular formula C41H28F6N2O3 and a molecular weight of 710.67 g/mol. Its IUPAC name is 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde.

Molecular Properties

Compound Name10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde
PubChem CID175038678
Molecular FormulaC41H28F6N2O3
Molecular Weight710.67 g/mol
Exact Mass710.20
IUPAC Name10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde
SMILESNc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)c4ccccc4C(C=O)c4ccccc43)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C41H28F6N2O3/c42-40(43,44)35-21-26(48)13-19-37(35)51-28-15-9-24(10-16-28)39(33-7-3-1-5-30(33)32(23-50)31-6-2-4-8-34(31)39)25-11-17-29(18-12-25)52-38-20-14-27(49)22-36(38)41(45,46)47/h1-23,32H,48-49H2
InChIKeyYIKCCHSYDIMABM-UHFFFAOYSA-N
XLogP10.50
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.67
LogP ≤ 510.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde?
The IUPAC name of 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde (CID 175038678) is 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde.
What is the SMILES notation for 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde?
The canonical SMILES for 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde is Nc1ccc(Oc2ccc(C3(c4ccc(Oc5ccc(N)cc5C(F)(F)F)cc4)c4ccccc4C(C=O)c4ccccc43)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde?
The InChIKey is YIKCCHSYDIMABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28F6N2O3/c42-40(43,44)35-21-26(48)13-19-37(35)51-28-15-9-24(10-16-28)39(33-7-3-1-5-30(33)32(23-50)31-6-2-4-8-34(31)39)25-11-17-29(18-12-25)52-38-20-14-27(49)22-36(38)41(45,46)47/h1-23,32H,48-49H2.
What are the key properties of 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde?
10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde has a molecular weight of 710.67 g/mol, XLogP of 10.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-bis[4-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-9H-anthracene-9-carbaldehyde is sourced from PubChem (CID 175038678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).