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XFWSIYDHJHSHSD-UHFFFAOYSA-N

C52H34F6N4S — CID 122660793

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(4-phenylphenyl)-N-[4-[5-[4-(4-phenyl-N-pyridin-3-ylanilino)-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]pyridin-3-amine
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccnc4)c(C(F)(F)F)c3)s2)ccc1N(c1ccc(-c2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C52H34F6N4S/c53-51(54,55)45-31-39(19-25-47(45)61(43-13-7-29-59-33-43)41-21-15-37(16-22-41)35-9-3-1-4-10-35)49-27-28-50(63-49)40-20-26-48(46(32-40)52(56,57)58)62(44-14-8-30-60-34-44)42-23-17-38(18-24-42)36-11-5-2-6-12-36/h1-34H
InChIKeyXFWSIYDHJHSHSD-UHFFFAOYSA-N
MW860.93 g/mol
LogP16.18
Rot. Bonds10

About XFWSIYDHJHSHSD-UHFFFAOYSA-N

XFWSIYDHJHSHSD-UHFFFAOYSA-N (PubChem CID 122660793) has the molecular formula C52H34F6N4S and a molecular weight of 860.93 g/mol. Its IUPAC name is N-(4-phenylphenyl)-N-[4-[5-[4-(4-phenyl-N-pyridin-3-ylanilino)-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

Compound NameXFWSIYDHJHSHSD-UHFFFAOYSA-N
PubChem CID122660793
Molecular FormulaC52H34F6N4S
Molecular Weight860.93 g/mol
Exact Mass860.24
IUPAC NameN-(4-phenylphenyl)-N-[4-[5-[4-(4-phenyl-N-pyridin-3-ylanilino)-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]pyridin-3-amine
SMILESFC(F)(F)c1cc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccnc4)c(C(F)(F)F)c3)s2)ccc1N(c1ccc(-c2ccccc2)cc1)c1cccnc1
InChIInChI=1S/C52H34F6N4S/c53-51(54,55)45-31-39(19-25-47(45)61(43-13-7-29-59-33-43)41-21-15-37(16-22-41)35-9-3-1-4-10-35)49-27-28-50(63-49)40-20-26-48(46(32-40)52(56,57)58)62(44-14-8-30-60-34-44)42-23-17-38(18-24-42)36-11-5-2-6-12-36/h1-34H
InChIKeyXFWSIYDHJHSHSD-UHFFFAOYSA-N
XLogP16.18
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.93
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of XFWSIYDHJHSHSD-UHFFFAOYSA-N?
The IUPAC name of XFWSIYDHJHSHSD-UHFFFAOYSA-N (CID 122660793) is N-(4-phenylphenyl)-N-[4-[5-[4-(4-phenyl-N-pyridin-3-ylanilino)-3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(trifluoromethyl)phenyl]pyridin-3-amine.
What is the SMILES notation for XFWSIYDHJHSHSD-UHFFFAOYSA-N?
The canonical SMILES for XFWSIYDHJHSHSD-UHFFFAOYSA-N is FC(F)(F)c1cc(-c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccnc4)c(C(F)(F)F)c3)s2)ccc1N(c1ccc(-c2ccccc2)cc1)c1cccnc1.
What is the InChIKey of XFWSIYDHJHSHSD-UHFFFAOYSA-N?
The InChIKey is XFWSIYDHJHSHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34F6N4S/c53-51(54,55)45-31-39(19-25-47(45)61(43-13-7-29-59-33-43)41-21-15-37(16-22-41)35-9-3-1-4-10-35)49-27-28-50(63-49)40-20-26-48(46(32-40)52(56,57)58)62(44-14-8-30-60-34-44)42-23-17-38(18-24-42)36-11-5-2-6-12-36/h1-34H.
What are the key properties of XFWSIYDHJHSHSD-UHFFFAOYSA-N?
XFWSIYDHJHSHSD-UHFFFAOYSA-N has a molecular weight of 860.93 g/mol, XLogP of 16.18, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for XFWSIYDHJHSHSD-UHFFFAOYSA-N is sourced from PubChem (CID 122660793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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