benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)

C28H32N6Zr — CID 139063490

About benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)

benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+) (PubChem CID 139063490) has the molecular formula C28H32N6Zr and a molecular weight of 543.83 g/mol. Its IUPAC name is benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+).

Molecular Properties

• Compound Name: benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)
• PubChem CID: 139063490
• Molecular Formula: C28H32N6Zr
• Molecular Weight: 543.83 g/mol
• Exact Mass: 542.17
• IUPAC Name: benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)
• SMILES: CN(Cc1ccc[n-]1)Cc1ccc[n-]1.CN(Cc1ccc[n-]1)Cc1ccc[n-]1.[Zr+4].c1ccccc1
• InChI: InChI=1S/2C11H13N3.C6H6.Zr/c2*1-14(8-10-4-2-6-12-10)9-11-5-3-7-13-11;1-2-4-6-5-3-1;/h2*2-7H,8-9H2,1H3;1-6H;/q2*-2;;+4
• InChIKey: AMZTYYRYSUGNDZ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 62.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.83
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)?

The IUPAC name of benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+) (CID 139063490) is benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+).

What is the SMILES notation for benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)?

The canonical SMILES for benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+) is CN(Cc1ccc[n-]1)Cc1ccc[n-]1.CN(Cc1ccc[n-]1)Cc1ccc[n-]1.[Zr+4].c1ccccc1.

What is the InChIKey of benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)?

The InChIKey is AMZTYYRYSUGNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H13N3.C6H6.Zr/c2*1-14(8-10-4-2-6-12-10)9-11-5-3-7-13-11;1-2-4-6-5-3-1;/h2*2-7H,8-9H2,1H3;1-6H;/q2*-2;;+4.

What are the key properties of benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+)?

benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+) has a molecular weight of 543.83 g/mol, XLogP of 4.15, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;bis(N-methyl-1-pyrrol-1-id-2-yl-N-(pyrrol-1-id-2-ylmethyl)methanamine);zirconium(4+) is sourced from PubChem (CID 139063490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).