2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol

C59H61N3O3 — CID 136635876

IUPAC2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol
SMILESCc1ccc(C(c2ccc(/N=C/c3cccc(C(C)(C)C)c3O)cc2)(c2ccc(/N=C/c3cccc(C(C)(C)C)c3O)cc2)c2ccc(/N=C/c3cccc(C(C)(C)C)c3O)cc2)cc1
InChIInChI=1S/C59H61N3O3/c1-39-20-22-43(23-21-39)59(44-24-30-47(31-25-44)60-36-40-14-11-17-50(53(40)63)56(2,3)4,45-26-32-48(33-27-45)61-37-41-15-12-18-51(54(41)64)57(5,6)7)46-28-34-49(35-29-46)62-38-42-16-13-19-52(55(42)65)58(8,9)10/h11-38,63-65H,1-10H3/b60-36+,61-37+,62-38+
InChIKeyQIFVABADJGTMSL-NGCJWVHTSA-N
MW860.15 g/mol
LogP14.64
Rot. Bonds10

About 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol

2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol (PubChem CID 136635876) has the molecular formula C59H61N3O3 and a molecular weight of 860.15 g/mol. Its IUPAC name is 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol.

Molecular Properties

Compound Name2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol
PubChem CID136635876
Molecular FormulaC59H61N3O3
Molecular Weight860.15 g/mol
Exact Mass859.47
IUPAC Name2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol
SMILESCc1ccc(C(c2ccc(/N=C/c3cccc(C(C)(C)C)c3O)cc2)(c2ccc(/N=C/c3cccc(C(C)(C)C)c3O)cc2)c2ccc(/N=C/c3cccc(C(C)(C)C)c3O)cc2)cc1
InChIInChI=1S/C59H61N3O3/c1-39-20-22-43(23-21-39)59(44-24-30-47(31-25-44)60-36-40-14-11-17-50(53(40)63)56(2,3)4,45-26-32-48(33-27-45)61-37-41-15-12-18-51(54(41)64)57(5,6)7)46-28-34-49(35-29-46)62-38-42-16-13-19-52(55(42)65)58(8,9)10/h11-38,63-65H,1-10H3/b60-36+,61-37+,62-38+
InChIKeyQIFVABADJGTMSL-NGCJWVHTSA-N
XLogP14.64
TPSA97.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.15
LogP ≤ 514.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[4-[(4-Hydroxyphenyl)iminomethyl]phenyl]phenyl]methylideneamino]phenol
CID 135507476
Sdccgsbi-0086982.P001
CID 1380930
2-[(E)-({2-[(2-{[(E)-(2-Hydroxyphenyl)methylidene]amino}phenyl)tellanyl]phenyl}imino)methyl]phenol
CID 3667988
2-((E)-{[4-(4-{[(E)-(2-hydroxyphenyl)methylidene]amino}benzyl)phenyl]imino}methyl)phenol
CID 288550
2-[[4-[4-[(2-Hydroxyphenyl)iminomethyl]phenyl]phenyl]methylideneamino]phenol
CID 135405846
Phenol, 4,4'-[methylenebis(4,1-phenylenenitrilomethylidyne)]bis-
CID 3085874
4,4'-Methylenebis(N-(2-hydroxy-1-naphthylmethylene)aniline)
CID 2827239
Nitrite ionophore VI
CID 145302422
3,3'-ME2-Salophen
CID 242771
8,16,28,36-Tetrazaheptacyclo[35.3.1.13,7.110,14.117,21.123,27.130,34]hexatetraconta-1(40),3,5,7(46),8,10(45),11,13,15,17(44),18,20,23,25,27(43),28,30,32,34(42),35,37(41),38-docosaene-4,20,24,40-tetrol
CID 469066
3,15,22,34-Tetrazaheptacyclo[34.2.2.217,20.14,8.110,14.123,27.129,33]hexatetraconta-1(39),2,4(46),5,7,10,12,14(45),15,17,19,21,23(42),24,26,29,31,33(41),34,36(40),37,43-docosaene-7,11,26,30-tetrol
CID 469067
2-[[4-[2-[4-[(2-Hydroxyphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]phenol
CID 135440137

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol?
The IUPAC name of 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol (CID 136635876) is 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol.
What is the SMILES notation for 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol?
The canonical SMILES for 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol is Cc1ccc(C(c2ccc(/N=C/c3cccc(C(C)(C)C)c3O)cc2)(c2ccc(/N=C/c3cccc(C(C)(C)C)c3O)cc2)c2ccc(/N=C/c3cccc(C(C)(C)C)c3O)cc2)cc1.
What is the InChIKey of 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol?
The InChIKey is QIFVABADJGTMSL-NGCJWVHTSA-N. The full InChI is InChI=1S/C59H61N3O3/c1-39-20-22-43(23-21-39)59(44-24-30-47(31-25-44)60-36-40-14-11-17-50(53(40)63)56(2,3)4,45-26-32-48(33-27-45)61-37-41-15-12-18-51(54(41)64)57(5,6)7)46-28-34-49(35-29-46)62-38-42-16-13-19-52(55(42)65)58(8,9)10/h11-38,63-65H,1-10H3/b60-36+,61-37+,62-38+.
What are the key properties of 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol?
2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol has a molecular weight of 860.15 g/mol, XLogP of 14.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis[4-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]-(4-methylphenyl)methyl]phenyl]iminomethyl]-6-tert-butylphenol is sourced from PubChem (CID 136635876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).