2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine

C34H34N4 — CID 139062813

IUPAC2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine
SMILESCC(=N\N=C(c1ccc(C)cc1)c1ccc(C)cc1)/C(C)=N/N=C(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C34H34N4/c1-23-7-15-29(16-8-23)33(30-17-9-24(2)10-18-30)37-35-27(5)28(6)36-38-34(31-19-11-25(3)12-20-31)32-21-13-26(4)14-22-32/h7-22H,1-6H3/b35-27+,36-28+
InChIKeyXNDLOMNGRGVXHF-JEVCVBCSSA-N
MW498.67 g/mol
LogP8.05
Rot. Bonds7

About 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine

2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine (PubChem CID 139062813) has the molecular formula C34H34N4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine
PubChem CID139062813
Molecular FormulaC34H34N4
Molecular Weight498.67 g/mol
Exact Mass498.28
IUPAC Name2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine
SMILESCC(=N\N=C(c1ccc(C)cc1)c1ccc(C)cc1)/C(C)=N/N=C(c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C34H34N4/c1-23-7-15-29(16-8-23)33(30-17-9-24(2)10-18-30)37-35-27(5)28(6)36-38-34(31-19-11-25(3)12-20-31)32-21-13-26(4)14-22-32/h7-22H,1-6H3/b35-27+,36-28+
InChIKeyXNDLOMNGRGVXHF-JEVCVBCSSA-N
XLogP8.05
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine (CID 139062813) is 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine is CC(=N\N=C(c1ccc(C)cc1)c1ccc(C)cc1)/C(C)=N/N=C(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine?
The InChIKey is XNDLOMNGRGVXHF-JEVCVBCSSA-N. The full InChI is InChI=1S/C34H34N4/c1-23-7-15-29(16-8-23)33(30-17-9-24(2)10-18-30)37-35-27(5)28(6)36-38-34(31-19-11-25(3)12-20-31)32-21-13-26(4)14-22-32/h7-22H,1-6H3/b35-27+,36-28+.
What are the key properties of 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine?
2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine has a molecular weight of 498.67 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[bis(4-methylphenyl)methylideneamino]butane-2,3-diimine is sourced from PubChem (CID 139062813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).