2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol

C28H28N10O2 — CID 135514650

IUPAC2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1/N=C/c1ccc(O)c(C(c2cccc(C(C)C)c2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C28H28N10O2/c1-17(2)22-6-5-7-23(14-22)28(24-12-20(8-10-26(24)39)15-29-37-18(3)31-33-35-37)25-13-21(9-11-27(25)40)16-30-38-19(4)32-34-36-38/h5-17,28,39-40H,1-4H3/b29-15+,30-16+
InChIKeyBMBZYCTUQZOXJQ-CMNXJCJSSA-N
MW536.60 g/mol
LogP3.76
Rot. Bonds8

About 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol

2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol (PubChem CID 135514650) has the molecular formula C28H28N10O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
PubChem CID135514650
Molecular FormulaC28H28N10O2
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC Name2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1/N=C/c1ccc(O)c(C(c2cccc(C(C)C)c2)c2cc(/C=N/n3nnnc3C)ccc2O)c1
InChIInChI=1S/C28H28N10O2/c1-17(2)22-6-5-7-23(14-22)28(24-12-20(8-10-26(24)39)15-29-37-18(3)31-33-35-37)25-13-21(9-11-27(25)40)16-30-38-19(4)32-34-36-38/h5-17,28,39-40H,1-4H3/b29-15+,30-16+
InChIKeyBMBZYCTUQZOXJQ-CMNXJCJSSA-N
XLogP3.76
TPSA152.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol (CID 135514650) is 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol is Cc1nnnn1/N=C/c1ccc(O)c(C(c2cccc(C(C)C)c2)c2cc(/C=N/n3nnnc3C)ccc2O)c1.
What is the InChIKey of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
The InChIKey is BMBZYCTUQZOXJQ-CMNXJCJSSA-N. The full InChI is InChI=1S/C28H28N10O2/c1-17(2)22-6-5-7-23(14-22)28(24-12-20(8-10-26(24)39)15-29-37-18(3)31-33-35-37)25-13-21(9-11-27(25)40)16-30-38-19(4)32-34-36-38/h5-17,28,39-40H,1-4H3/b29-15+,30-16+.
What are the key properties of 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol?
2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol has a molecular weight of 536.60 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxy-5-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenyl]-(3-propan-2-ylphenyl)methyl]-4-[(E)-(5-methyltetrazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 135514650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).