4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate

C116H102N16O12P2 — CID 159925559

IUPAC4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)c1.Nc1ccc(-c2cc(-c3ccc(N)cc3)cc(-c3ccc(N)cc3)c2)cc1.Nc1ccc(Oc2ccc(P(=O)(c3ccc(Oc4ccc(N)cc4)cc3)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.Nc1ccc(Oc2ccc(P(=O)(c3ccc(Oc4ccc(N)cc4N)cc3)c3ccc(Oc4ccc(N)cc4N)cc3)cc2)c(N)c1
InChIInChI=1S/C36H33N6O4P.C36H30N3O4P.C24H21N3.C20H18N4O4/c37-22-1-16-34(31(40)19-22)44-25-4-10-28(11-5-25)47(43,29-12-6-26(7-13-29)45-35-17-2-23(38)20-32(35)41)30-14-8-27(9-15-30)46-36-18-3-24(39)21-33(36)42;37-25-1-7-28(8-2-25)41-31-13-19-34(20-14-31)44(40,35-21-15-32(16-22-35)42-29-9-3-26(38)4-10-29)36-23-17-33(18-24-36)43-30-11-5-27(39)6-12-30;25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18;21-13-5-11(6-14(22)9-13)19(25)27-17-1-2-18(4-3-17)28-20(26)12-7-15(23)10-16(24)8-12/h1-21H,37-42H2;1-24H,37-39H2;1-15H,25-27H2;1-10H,21-24H2
InChIKeyNYYSTVFOIDIKEC-UHFFFAOYSA-N
MW1974.14 g/mol
LogP21.53
Rot. Bonds25

About 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate

4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate (PubChem CID 159925559) has the molecular formula C116H102N16O12P2 and a molecular weight of 1974.14 g/mol. Its IUPAC name is 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate.

Molecular Properties

Compound Name4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate
PubChem CID159925559
Molecular FormulaC116H102N16O12P2
Molecular Weight1974.14 g/mol
Exact Mass1972.73
IUPAC Name4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate
SMILESNc1cc(N)cc(C(=O)Oc2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)c1.Nc1ccc(-c2cc(-c3ccc(N)cc3)cc(-c3ccc(N)cc3)c2)cc1.Nc1ccc(Oc2ccc(P(=O)(c3ccc(Oc4ccc(N)cc4)cc3)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.Nc1ccc(Oc2ccc(P(=O)(c3ccc(Oc4ccc(N)cc4N)cc3)c3ccc(Oc4ccc(N)cc4N)cc3)cc2)c(N)c1
InChIInChI=1S/C36H33N6O4P.C36H30N3O4P.C24H21N3.C20H18N4O4/c37-22-1-16-34(31(40)19-22)44-25-4-10-28(11-5-25)47(43,29-12-6-26(7-13-29)45-35-17-2-23(38)20-32(35)41)30-14-8-27(9-15-30)46-36-18-3-24(39)21-33(36)42;37-25-1-7-28(8-2-25)41-31-13-19-34(20-14-31)44(40,35-21-15-32(16-22-35)42-29-9-3-26(38)4-10-29)36-23-17-33(18-24-36)43-30-11-5-27(39)6-12-30;25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18;21-13-5-11(6-14(22)9-13)19(25)27-17-1-2-18(4-3-17)28-20(26)12-7-15(23)10-16(24)8-12/h1-21H,37-42H2;1-24H,37-39H2;1-15H,25-27H2;1-10H,21-24H2
InChIKeyNYYSTVFOIDIKEC-UHFFFAOYSA-N
XLogP21.53
TPSA558.44 Ų
H-Bond Donors16
H-Bond Acceptors28
Rotatable Bonds25
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001974.14
LogP ≤ 521.53
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate with MolForge

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Related Compounds

[4-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate;4-(4-aminophenoxy)aniline;4-[4-[4-(4-aminophenoxy)phenyl]phenoxy]aniline
CID 167612006
[4-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]phenyl] 3,5-diaminobenzoate
CID 102025531
[4-[4-[tert-butyl(dimethyl)silyl]oxyphenoxy]phenyl] 3,5-diaminobenzoate
CID 102041833
(4-methoxyphenyl) 3,5-diaminobenzoate
CID 12995562
4-(2,4-diaminophenoxy)phenol
CID 19971372
(4-methylphenyl) 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 59193574
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
(4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate
CID 68526564
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
[4-[4-(3,5-dihydroxybenzoyl)oxyphenyl]phenyl] 3,5-dihydroxybenzoate
CID 25157965

Frequently Asked Questions

What is the IUPAC name of 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate?
The IUPAC name of 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate (CID 159925559) is 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate.
What is the SMILES notation for 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate?
The canonical SMILES for 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate is Nc1cc(N)cc(C(=O)Oc2ccc(OC(=O)c3cc(N)cc(N)c3)cc2)c1.Nc1ccc(-c2cc(-c3ccc(N)cc3)cc(-c3ccc(N)cc3)c2)cc1.Nc1ccc(Oc2ccc(P(=O)(c3ccc(Oc4ccc(N)cc4)cc3)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.Nc1ccc(Oc2ccc(P(=O)(c3ccc(Oc4ccc(N)cc4N)cc3)c3ccc(Oc4ccc(N)cc4N)cc3)cc2)c(N)c1.
What is the InChIKey of 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate?
The InChIKey is NYYSTVFOIDIKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N6O4P.C36H30N3O4P.C24H21N3.C20H18N4O4/c37-22-1-16-34(31(40)19-22)44-25-4-10-28(11-5-25)47(43,29-12-6-26(7-13-29)45-35-17-2-23(38)20-32(35)41)30-14-8-27(9-15-30)46-36-18-3-24(39)21-33(36)42;37-25-1-7-28(8-2-25)41-31-13-19-34(20-14-31)44(40,35-21-15-32(16-22-35)42-29-9-3-26(38)4-10-29)36-23-17-33(18-24-36)43-30-11-5-27(39)6-12-30;25-22-7-1-16(2-8-22)19-13-20(17-3-9-23(26)10-4-17)15-21(14-19)18-5-11-24(27)12-6-18;21-13-5-11(6-14(22)9-13)19(25)27-17-1-2-18(4-3-17)28-20(26)12-7-15(23)10-16(24)8-12/h1-21H,37-42H2;1-24H,37-39H2;1-15H,25-27H2;1-10H,21-24H2.
What are the key properties of 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate?
4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate has a molecular weight of 1974.14 g/mol, XLogP of 21.53, 25 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bis[4-(4-aminophenoxy)phenyl]phosphorylphenoxy]aniline;4-[3,5-bis(4-aminophenyl)phenyl]aniline;4-[4-bis[4-(2,4-diaminophenoxy)phenyl]phosphorylphenoxy]benzene-1,3-diamine;[4-(3,5-diaminobenzoyl)oxyphenyl] 3,5-diaminobenzoate is sourced from PubChem (CID 159925559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).