1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine

C38H44N2 — CID 102242944

About 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine

1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine (PubChem CID 102242944) has the molecular formula C38H44N2 and a molecular weight of 528.78 g/mol. Its IUPAC name is 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine.

Molecular Properties

• Compound Name: 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
• PubChem CID: 102242944
• Molecular Formula: C38H44N2
• Molecular Weight: 528.78 g/mol
• Exact Mass: 528.35
• IUPAC Name: 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
• SMILES: Cc1cc(C(C)C)c(/N=C2C(=N/c3c(C(C)C)cc(C)cc3C(C)C)/c3cccc4cccc/2c34)c(C(C)C)c1
• InChI: InChI=1S/C38H44N2/c1-21(2)30-17-25(9)18-31(22(3)4)35(30)39-37-28-15-11-13-27-14-12-16-29(34(27)28)38(37)40-36-32(23(5)6)19-26(10)20-33(36)24(7)8/h11-24H,1-10H3/b39-37+,40-38+
• InChIKey: MUTRKAVZLQPYRH-HVMBLDELSA-N
• XLogP: 11.21
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.78
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?

The IUPAC name of 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine (CID 102242944) is 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine.

What is the SMILES notation for 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?

The canonical SMILES for 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine is Cc1cc(C(C)C)c(/N=C2C(=N/c3c(C(C)C)cc(C)cc3C(C)C)/c3cccc4cccc/2c34)c(C(C)C)c1.

What is the InChIKey of 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?

The InChIKey is MUTRKAVZLQPYRH-HVMBLDELSA-N. The full InChI is InChI=1S/C38H44N2/c1-21(2)30-17-25(9)18-31(22(3)4)35(30)39-37-28-15-11-13-27-14-12-16-29(34(27)28)38(37)40-36-32(23(5)6)19-26(10)20-33(36)24(7)8/h11-24H,1-10H3/b39-37+,40-38+.

What are the key properties of 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine?

1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine has a molecular weight of 528.78 g/mol, XLogP of 11.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,2-N-bis[4-methyl-2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine is sourced from PubChem (CID 102242944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).