N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine

C27H28N6O2 — CID 50916759

IUPACN-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine
SMILESCc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=N/N=N/c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C27H28N6O2/c1-17-13-19(3)25(20(4)14-17)31-11-12-32(26-21(5)15-18(2)16-22(26)6)27(31)29-30-28-23-7-9-24(10-8-23)33(34)35/h7-16H,1-6H3/b30-28+
InChIKeyZTTAQNVVXZQPPD-SJCQXOIGSA-N
MW468.56 g/mol
LogP6.63
Rot. Bonds5

About N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine

N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine (PubChem CID 50916759) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine
PubChem CID50916759
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC NameN-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine
SMILESCc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=N/N=N/c2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C27H28N6O2/c1-17-13-19(3)25(20(4)14-17)31-11-12-32(26-21(5)15-18(2)16-22(26)6)27(31)29-30-28-23-7-9-24(10-8-23)33(34)35/h7-16H,1-6H3/b30-28+
InChIKeyZTTAQNVVXZQPPD-SJCQXOIGSA-N
XLogP6.63
TPSA90.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine?
The IUPAC name of N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine (CID 50916759) is N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine.
What is the SMILES notation for N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine?
The canonical SMILES for N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine is Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=N/N=N/c2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine?
The InChIKey is ZTTAQNVVXZQPPD-SJCQXOIGSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-17-13-19(3)25(20(4)14-17)31-11-12-32(26-21(5)15-18(2)16-22(26)6)27(31)29-30-28-23-7-9-24(10-8-23)33(34)35/h7-16H,1-6H3/b30-28+.
What are the key properties of N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine?
N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine has a molecular weight of 468.56 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)diazenyl]-1,3-bis(2,4,6-trimethylphenyl)imidazol-2-imine is sourced from PubChem (CID 50916759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).