dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate

C136H148N4O20 — CID 139147298

IUPACdipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)cc1.CC(C)(C)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)cc1.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.O.O.O.O.c1cc(/N=N/c2ccncc2)ccn1
InChIInChI=1S/2C57H54O6.C10H8N4.4C3H6O.4H2O/c2*1-55(2,3)43-28-22-37(23-29-43)49-46(34-10-16-40(17-11-34)52(58)59)50(38-24-30-44(31-25-38)56(4,5)6)48(36-14-20-42(21-15-36)54(62)63)51(39-26-32-45(33-27-39)57(7,8)9)47(49)35-12-18-41(19-13-35)53(60)61;1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10;4*1-3(2)4;;;;/h2*10-33H,1-9H3,(H,58,59)(H,60,61)(H,62,63);1-8H;4*1-2H3;4*1H2/b;;14-13+;;;;;;;;
InChIKeyRJNAYHKKSKBMFK-XMSSKSLZSA-N
MW2158.69 g/mol
LogP31.33
Rot. Bonds20

About dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate

dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate (PubChem CID 139147298) has the molecular formula C136H148N4O20 and a molecular weight of 2158.69 g/mol. Its IUPAC name is dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate.

Molecular Properties

Compound Namedipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate
PubChem CID139147298
Molecular FormulaC136H148N4O20
Molecular Weight2158.69 g/mol
Exact Mass2157.07
IUPAC Namedipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate
SMILESCC(C)(C)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)cc1.CC(C)(C)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)cc1.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.O.O.O.O.c1cc(/N=N/c2ccncc2)ccn1
InChIInChI=1S/2C57H54O6.C10H8N4.4C3H6O.4H2O/c2*1-55(2,3)43-28-22-37(23-29-43)49-46(34-10-16-40(17-11-34)52(58)59)50(38-24-30-44(31-25-38)56(4,5)6)48(36-14-20-42(21-15-36)54(62)63)51(39-26-32-45(33-27-39)57(7,8)9)47(49)35-12-18-41(19-13-35)53(60)61;1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10;4*1-3(2)4;;;;/h2*10-33H,1-9H3,(H,58,59)(H,60,61)(H,62,63);1-8H;4*1-2H3;4*1H2/b;;14-13+;;;;;;;;
InChIKeyRJNAYHKKSKBMFK-XMSSKSLZSA-N
XLogP31.33
TPSA468.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002158.69
LogP ≤ 531.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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 dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate?
The IUPAC name of dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate (CID 139147298) is dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate.
What is the SMILES notation for dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate?
The canonical SMILES for dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate is CC(C)(C)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)cc1.CC(C)(C)c1ccc(-c2c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c(-c3ccc(C(=O)O)cc3)c(-c3ccc(C(C)(C)C)cc3)c2-c2ccc(C(=O)O)cc2)cc1.CC(C)=O.CC(C)=O.CC(C)=O.CC(C)=O.O.O.O.O.c1cc(/N=N/c2ccncc2)ccn1.
What is the InChIKey of dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate?
The InChIKey is RJNAYHKKSKBMFK-XMSSKSLZSA-N. The full InChI is InChI=1S/2C57H54O6.C10H8N4.4C3H6O.4H2O/c2*1-55(2,3)43-28-22-37(23-29-43)49-46(34-10-16-40(17-11-34)52(58)59)50(38-24-30-44(31-25-38)56(4,5)6)48(36-14-20-42(21-15-36)54(62)63)51(39-26-32-45(33-27-39)57(7,8)9)47(49)35-12-18-41(19-13-35)53(60)61;1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10;4*1-3(2)4;;;;/h2*10-33H,1-9H3,(H,58,59)(H,60,61)(H,62,63);1-8H;4*1-2H3;4*1H2/b;;14-13+;;;;;;;;.
What are the key properties of dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate?
dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate has a molecular weight of 2158.69 g/mol, XLogP of 31.33, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dipyridin-4-yldiazene;tetrakis(propan-2-one);bis(4-[2,4,6-tris(4-tert-butylphenyl)-3,5-bis(4-carboxyphenyl)phenyl]benzoic acid);tetrahydrate is sourced from PubChem (CID 139147298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).