4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid

C47H53NO4S — CID 102227056

IUPAC4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid
SMILESCCCCC(CC)COc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2N3c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C47H53NO4S/c1-5-9-11-33(7-3)31-51-41-23-15-35(16-24-41)38-19-27-43-45(29-38)53-46-30-39(20-28-44(46)48(43)40-21-13-37(14-22-40)47(49)50)36-17-25-42(26-18-36)52-32-34(8-4)12-10-6-2/h13-30,33-34H,5-12,31-32H2,1-4H3,(H,49,50)
InChIKeyCCTURRICXZNZCI-UHFFFAOYSA-N
MW728.01 g/mol
LogP13.84
Rot. Bonds18

About 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid

4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid (PubChem CID 102227056) has the molecular formula C47H53NO4S and a molecular weight of 728.01 g/mol. Its IUPAC name is 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid.

Molecular Properties

Compound Name4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid
PubChem CID102227056
Molecular FormulaC47H53NO4S
Molecular Weight728.01 g/mol
Exact Mass727.37
IUPAC Name4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid
SMILESCCCCC(CC)COc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2N3c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C47H53NO4S/c1-5-9-11-33(7-3)31-51-41-23-15-35(16-24-41)38-19-27-43-45(29-38)53-46-30-39(20-28-44(46)48(43)40-21-13-37(14-22-40)47(49)50)36-17-25-42(26-18-36)52-32-34(8-4)12-10-6-2/h13-30,33-34H,5-12,31-32H2,1-4H3,(H,49,50)
InChIKeyCCTURRICXZNZCI-UHFFFAOYSA-N
XLogP13.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.01
LogP ≤ 513.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid?
The IUPAC name of 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid (CID 102227056) is 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid.
What is the SMILES notation for 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid?
The canonical SMILES for 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid is CCCCC(CC)COc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2N3c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid?
The InChIKey is CCTURRICXZNZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53NO4S/c1-5-9-11-33(7-3)31-51-41-23-15-35(16-24-41)38-19-27-43-45(29-38)53-46-30-39(20-28-44(46)48(43)40-21-13-37(14-22-40)47(49)50)36-17-25-42(26-18-36)52-32-34(8-4)12-10-6-2/h13-30,33-34H,5-12,31-32H2,1-4H3,(H,49,50).
What are the key properties of 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid?
4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid has a molecular weight of 728.01 g/mol, XLogP of 13.84, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]benzoic acid is sourced from PubChem (CID 102227056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).