2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid

C48H30F6N10O4 — CID 170096217

IUPAC2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4ccccc4-c4ccnc(Nc5ccc(C(F)(F)F)cc5)n4)cc3C(=O)O)cc2-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C48H30F6N10O4/c49-47(50,51)29-8-14-31(15-9-29)57-45-55-23-21-39(59-45)36-3-1-2-4-41(36)63-62-34-18-19-35(37(26-34)44(67)68)28-7-20-42(64-61-33-12-5-27(6-13-33)43(65)66)38(25-28)40-22-24-56-46(60-40)58-32-16-10-30(11-17-32)48(52,53)54/h1-26H,(H,65,66)(H,67,68)(H,55,57,59)(H,56,58,60)/b63-62+,64-61+
InChIKeyIMUZBAZKZRYHGV-LFBYPIFPSA-N
MW924.82 g/mol
LogP14.02
Rot. Bonds13

About 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid

2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid (PubChem CID 170096217) has the molecular formula C48H30F6N10O4 and a molecular weight of 924.82 g/mol. Its IUPAC name is 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
PubChem CID170096217
Molecular FormulaC48H30F6N10O4
Molecular Weight924.82 g/mol
Exact Mass924.24
IUPAC Name2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4ccccc4-c4ccnc(Nc5ccc(C(F)(F)F)cc5)n4)cc3C(=O)O)cc2-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C48H30F6N10O4/c49-47(50,51)29-8-14-31(15-9-29)57-45-55-23-21-39(59-45)36-3-1-2-4-41(36)63-62-34-18-19-35(37(26-34)44(67)68)28-7-20-42(64-61-33-12-5-27(6-13-33)43(65)66)38(25-28)40-22-24-56-46(60-40)58-32-16-10-30(11-17-32)48(52,53)54/h1-26H,(H,65,66)(H,67,68)(H,55,57,59)(H,56,58,60)/b63-62+,64-61+
InChIKeyIMUZBAZKZRYHGV-LFBYPIFPSA-N
XLogP14.02
TPSA199.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.82
LogP ≤ 514.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid (CID 170096217) is 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid is O=C(O)c1ccc(/N=N/c2ccc(-c3ccc(/N=N/c4ccccc4-c4ccnc(Nc5ccc(C(F)(F)F)cc5)n4)cc3C(=O)O)cc2-c2ccnc(Nc3ccc(C(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
The InChIKey is IMUZBAZKZRYHGV-LFBYPIFPSA-N. The full InChI is InChI=1S/C48H30F6N10O4/c49-47(50,51)29-8-14-31(15-9-29)57-45-55-23-21-39(59-45)36-3-1-2-4-41(36)63-62-34-18-19-35(37(26-34)44(67)68)28-7-20-42(64-61-33-12-5-27(6-13-33)43(65)66)38(25-28)40-22-24-56-46(60-40)58-32-16-10-30(11-17-32)48(52,53)54/h1-26H,(H,65,66)(H,67,68)(H,55,57,59)(H,56,58,60)/b63-62+,64-61+.
What are the key properties of 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid?
2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid has a molecular weight of 924.82 g/mol, XLogP of 14.02, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-carboxyphenyl)diazenyl]-3-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]-5-[[2-[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 170096217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).