carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)

C34H49N3Zr — CID 155614846

About carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)

carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) (PubChem CID 155614846) has the molecular formula C34H49N3Zr and a molecular weight of 591.01 g/mol. Its IUPAC name is carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+).

Molecular Properties

• Compound Name: carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)
• PubChem CID: 155614846
• Molecular Formula: C34H49N3Zr
• Molecular Weight: 591.01 g/mol
• Exact Mass: 589.30
• IUPAC Name: carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)
• SMILES: Cc1c(C)c(C)c([N-]CCNCC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[CH2-]c1ccccc1.[CH3-].[Zr+4]
• InChI: InChI=1S/C26H39N3.C7H7.CH3.Zr/c1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;1-7-5-3-2-4-6-7;;/h27H,11-14H2,1-10H3;2-6H,1H2;1H3;/q-2;2*-1;+4
• InChIKey: OAWACRZBBWEDKD-UHFFFAOYSA-N
• XLogP: 9.39
• TPSA: 40.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.01
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)?

The IUPAC name of carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) (CID 155614846) is carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+).

What is the SMILES notation for carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)?

The canonical SMILES for carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) is Cc1c(C)c(C)c([N-]CCNCC[N-]c2c(C)c(C)c(C)c(C)c2C)c(C)c1C.[CH2-]c1ccccc1.[CH3-].[Zr+4].

What is the InChIKey of carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)?

The InChIKey is OAWACRZBBWEDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3.C7H7.CH3.Zr/c1-15-17(3)21(7)25(22(8)18(15)4)28-13-11-27-12-14-29-26-23(9)19(5)16(2)20(6)24(26)10;1-7-5-3-2-4-6-7;;/h27H,11-14H2,1-10H3;2-6H,1H2;1H3;/q-2;2*-1;+4.

What are the key properties of carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+)?

carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) has a molecular weight of 591.01 g/mol, XLogP of 9.39, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;methanidylbenzene;(2,3,4,5,6-pentamethylphenyl)-[2-[2-(2,3,4,5,6-pentamethylphenyl)azanidylethylamino]ethyl]azanide;zirconium(4+) is sourced from PubChem (CID 155614846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).