2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol

C31H27N11O2 — CID 57314188

IUPAC2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1N=Cc1ccc(C(c2ccccc2)(c2ccc(N)cc2)c2ccc(C=Nn3nnnc3C)cc2O)c(O)c1
InChIInChI=1S/C31H27N11O2/c1-20-35-37-39-41(20)33-18-22-8-14-27(29(43)16-22)31(24-6-4-3-5-7-24,25-10-12-26(32)13-11-25)28-15-9-23(17-30(28)44)19-34-42-21(2)36-38-40-42/h3-19,43-44H,32H2,1-2H3
InChIKeyGVFPHEPGUIEBNH-UHFFFAOYSA-N
MW585.63 g/mol
LogP3.42
Rot. Bonds8

About 2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol

2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol (PubChem CID 57314188) has the molecular formula C31H27N11O2 and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol
PubChem CID57314188
Molecular FormulaC31H27N11O2
Molecular Weight585.63 g/mol
Exact Mass585.23
IUPAC Name2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol
SMILESCc1nnnn1N=Cc1ccc(C(c2ccccc2)(c2ccc(N)cc2)c2ccc(C=Nn3nnnc3C)cc2O)c(O)c1
InChIInChI=1S/C31H27N11O2/c1-20-35-37-39-41(20)33-18-22-8-14-27(29(43)16-22)31(24-6-4-3-5-7-24,25-10-12-26(32)13-11-25)28-15-9-23(17-30(28)44)19-34-42-21(2)36-38-40-42/h3-19,43-44H,32H2,1-2H3
InChIKeyGVFPHEPGUIEBNH-UHFFFAOYSA-N
XLogP3.42
TPSA178.40 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
The IUPAC name of 2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol (CID 57314188) is 2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol is Cc1nnnn1N=Cc1ccc(C(c2ccccc2)(c2ccc(N)cc2)c2ccc(C=Nn3nnnc3C)cc2O)c(O)c1.
What is the InChIKey of 2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
The InChIKey is GVFPHEPGUIEBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N11O2/c1-20-35-37-39-41(20)33-18-22-8-14-27(29(43)16-22)31(24-6-4-3-5-7-24,25-10-12-26(32)13-11-25)28-15-9-23(17-30(28)44)19-34-42-21(2)36-38-40-42/h3-19,43-44H,32H2,1-2H3.
What are the key properties of 2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol?
2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol has a molecular weight of 585.63 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)-[2-hydroxy-4-[(5-methyltetrazol-1-yl)iminomethyl]phenyl]-phenylmethyl]-5-[(5-methyltetrazol-1-yl)iminomethyl]phenol is sourced from PubChem (CID 57314188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).