3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)

C37H35N3Ni — CID 153499231

About 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)

3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+) (PubChem CID 153499231) has the molecular formula C37H35N3Ni and a molecular weight of 580.40 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+).

Molecular Properties

• Compound Name: 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)
• PubChem CID: 153499231
• Molecular Formula: C37H35N3Ni
• Molecular Weight: 580.40 g/mol
• Exact Mass: 579.22
• IUPAC Name: 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)
• SMILES: Cc1cc(C(C)(C)C)cc2c1[n-]c1c(-c3cccc(-c4[c-]c(-c5ccccn5)ccc4)n3)cc(C(C)(C)C)cc12.[Ni+2]
• InChI: InChI=1S/C37H35N3.Ni/c1-23-18-26(36(2,3)4)20-28-29-21-27(37(5,6)7)22-30(35(29)40-34(23)28)33-16-11-15-32(39-33)25-13-10-12-24(19-25)31-14-8-9-17-38-31;/h8-18,20-22H,1-7H3;/q-2;+2
• InChIKey: KUQNEMLQWRNPKS-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 39.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.40
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)?

The IUPAC name of 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+) (CID 153499231) is 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+).

What is the SMILES notation for 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)?

The canonical SMILES for 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+) is Cc1cc(C(C)(C)C)cc2c1[n-]c1c(-c3cccc(-c4[c-]c(-c5ccccn5)ccc4)n3)cc(C(C)(C)C)cc12.[Ni+2].

What is the InChIKey of 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)?

The InChIKey is KUQNEMLQWRNPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N3.Ni/c1-23-18-26(36(2,3)4)20-28-29-21-27(37(5,6)7)22-30(35(29)40-34(23)28)33-16-11-15-32(39-33)25-13-10-12-24(19-25)31-14-8-9-17-38-31;/h8-18,20-22H,1-7H3;/q-2;+2.

What are the key properties of 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+)?

3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+) has a molecular weight of 580.40 g/mol, XLogP of 9.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-1-methyl-8-[6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]carbazol-9-ide;nickel(2+) is sourced from PubChem (CID 153499231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).