2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol

C44H56N4O2+2 — CID 136758974

IUPAC2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol
SMILESC[n+]1c2ccccc2[n+](C)c2cc(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc21
InChIInChI=1S/C44H54N4O2/c1-41(2,3)29-19-27(39(49)31(21-29)43(7,8)9)25-45-33-23-37-38(48(14)36-18-16-15-17-35(36)47(37)13)24-34(33)46-26-28-20-30(42(4,5)6)22-32(40(28)50)44(10,11)12/h15-26H,1-14H3/p+2
InChIKeyFXSHRTYGTLZMNM-UHFFFAOYSA-P
MW672.96 g/mol
LogP9.74
Rot. Bonds4

About 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol

2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol (PubChem CID 136758974) has the molecular formula C44H56N4O2+2 and a molecular weight of 672.96 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol
PubChem CID136758974
Molecular FormulaC44H56N4O2+2
Molecular Weight672.96 g/mol
Exact Mass672.44
IUPAC Name2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol
SMILESC[n+]1c2ccccc2[n+](C)c2cc(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc21
InChIInChI=1S/C44H54N4O2/c1-41(2,3)29-19-27(39(49)31(21-29)43(7,8)9)25-45-33-23-37-38(48(14)36-18-16-15-17-35(36)47(37)13)24-34(33)46-26-28-20-30(42(4,5)6)22-32(40(28)50)44(10,11)12/h15-26H,1-14H3/p+2
InChIKeyFXSHRTYGTLZMNM-UHFFFAOYSA-P
XLogP9.74
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.96
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol (CID 136758974) is 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol is C[n+]1c2ccccc2[n+](C)c2cc(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)c(/N=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)cc21.
What is the InChIKey of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol?
The InChIKey is FXSHRTYGTLZMNM-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H54N4O2/c1-41(2,3)29-19-27(39(49)31(21-29)43(7,8)9)25-45-33-23-37-38(48(14)36-18-16-15-17-35(36)47(37)13)24-34(33)46-26-28-20-30(42(4,5)6)22-32(40(28)50)44(10,11)12/h15-26H,1-14H3/p+2.
What are the key properties of 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol?
2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol has a molecular weight of 672.96 g/mol, XLogP of 9.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-5,10-dimethylphenazine-5,10-diium-2-yl]iminomethyl]phenol is sourced from PubChem (CID 136758974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).