3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine

C28H40N4 — CID 91108649

About 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine

3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine (PubChem CID 91108649) has the molecular formula C28H40N4 and a molecular weight of 432.66 g/mol. Its IUPAC name is 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine.

Molecular Properties

• Compound Name: 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine
• PubChem CID: 91108649
• Molecular Formula: C28H40N4
• Molecular Weight: 432.66 g/mol
• Exact Mass: 432.33
• IUPAC Name: 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine
• SMILES: C=C1C=CC=C(C(C)C)C1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/N(C)CCN/1C
• InChI: InChI=1S/C28H40N4/c1-18(2)22-13-10-12-21(7)25(22)29-27-28(32(9)17-16-31(27)8)30-26-23(19(3)4)14-11-15-24(26)20(5)6/h10-15,18-20,25H,7,16-17H2,1-6,8-9H3/b29-27-,30-28-
• InChIKey: PSBJGFKSFCMYHR-ZUELCTOOSA-N
• XLogP: 6.32
• TPSA: 31.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.66
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine?

The IUPAC name of 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine (CID 91108649) is 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine.

What is the SMILES notation for 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine?

The canonical SMILES for 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine is C=C1C=CC=C(C(C)C)C1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/N(C)CCN/1C.

What is the InChIKey of 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine?

The InChIKey is PSBJGFKSFCMYHR-ZUELCTOOSA-N. The full InChI is InChI=1S/C28H40N4/c1-18(2)22-13-10-12-21(7)25(22)29-27-28(32(9)17-16-31(27)8)30-26-23(19(3)4)14-11-15-24(26)20(5)6/h10-15,18-20,25H,7,16-17H2,1-6,8-9H3/b29-27-,30-28-.

What are the key properties of 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine?

3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine has a molecular weight of 432.66 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine is sourced from PubChem (CID 91108649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).