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

C53H57NO4S — CID 102227057

IUPAC4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid
SMILESCCCCC(CC)COc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2N3c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C53H57NO4S/c1-5-9-11-37(7-3)35-57-47-27-19-41(20-28-47)44-23-31-49-51(33-44)59-52-34-45(42-21-29-48(30-22-42)58-36-38(8-4)12-10-6-2)24-32-50(52)54(49)46-25-17-40(18-26-46)39-13-15-43(16-14-39)53(55)56/h13-34,37-38H,5-12,35-36H2,1-4H3,(H,55,56)
InChIKeyAOSLKQXHDLIGFK-UHFFFAOYSA-N
MW804.11 g/mol
LogP15.51
Rot. Bonds19

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

4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid (PubChem CID 102227057) has the molecular formula C53H57NO4S and a molecular weight of 804.11 g/mol. Its IUPAC name is 4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid
PubChem CID102227057
Molecular FormulaC53H57NO4S
Molecular Weight804.11 g/mol
Exact Mass803.40
IUPAC Name4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid
SMILESCCCCC(CC)COc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2N3c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C53H57NO4S/c1-5-9-11-37(7-3)35-57-47-27-19-41(20-28-47)44-23-31-49-51(33-44)59-52-34-45(42-21-29-48(30-22-42)58-36-38(8-4)12-10-6-2)24-32-50(52)54(49)46-25-17-40(18-26-46)39-13-15-43(16-14-39)53(55)56/h13-34,37-38H,5-12,35-36H2,1-4H3,(H,55,56)
InChIKeyAOSLKQXHDLIGFK-UHFFFAOYSA-N
XLogP15.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.11
LogP ≤ 515.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid (CID 102227057) is 4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid is CCCCC(CC)COc1ccc(-c2ccc3c(c2)Sc2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2N3c2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid?
The InChIKey is AOSLKQXHDLIGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57NO4S/c1-5-9-11-37(7-3)35-57-47-27-19-41(20-28-47)44-23-31-49-51(33-44)59-52-34-45(42-21-29-48(30-22-42)58-36-38(8-4)12-10-6-2)24-32-50(52)54(49)46-25-17-40(18-26-46)39-13-15-43(16-14-39)53(55)56/h13-34,37-38H,5-12,35-36H2,1-4H3,(H,55,56).
What are the key properties of 4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid?
4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid has a molecular weight of 804.11 g/mol, XLogP of 15.51, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,7-bis[4-(2-ethylhexoxy)phenyl]phenothiazin-10-yl]phenyl]benzoic acid is sourced from PubChem (CID 102227057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).