4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline

C32H33N3 — CID 90084884

About 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline

4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline (PubChem CID 90084884) has the molecular formula C32H33N3 and a molecular weight of 459.64 g/mol. Its IUPAC name is 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline
• PubChem CID: 90084884
• Molecular Formula: C32H33N3
• Molecular Weight: 459.64 g/mol
• Exact Mass: 459.27
• IUPAC Name: 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline
• SMILES: CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(N(C)C)cc2)/c2cccc3cccc/1c23
• InChI: InChI=1S/C32H33N3/c1-20(2)25-12-9-13-26(21(3)4)30(25)34-32-28-15-8-11-22-10-7-14-27(29(22)28)31(32)33-23-16-18-24(19-17-23)35(5)6/h7-21H,1-6H3/b33-31+,34-32+
• InChIKey: KQONEFCAIHNIHO-FMWAKIAMSA-N
• XLogP: 8.41
• TPSA: 27.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline?

The IUPAC name of 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline (CID 90084884) is 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline.

What is the SMILES notation for 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline?

The canonical SMILES for 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2ccc(N(C)C)cc2)/c2cccc3cccc/1c23.

What is the InChIKey of 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline?

The InChIKey is KQONEFCAIHNIHO-FMWAKIAMSA-N. The full InChI is InChI=1S/C32H33N3/c1-20(2)25-12-9-13-26(21(3)4)30(25)34-32-28-15-8-11-22-10-7-14-27(29(22)28)31(32)33-23-16-18-24(19-17-23)35(5)6/h7-21H,1-6H3/b33-31+,34-32+.

What are the key properties of 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline?

4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline has a molecular weight of 459.64 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline is sourced from PubChem (CID 90084884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).