carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+)

C55H48N2SiZr — CID 168786587

About carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+)

carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+) (PubChem CID 168786587) has the molecular formula C55H48N2SiZr and a molecular weight of 856.31 g/mol. Its IUPAC name is carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+).

Molecular Properties

• Compound Name: carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+)
• PubChem CID: 168786587
• Molecular Formula: C55H48N2SiZr
• Molecular Weight: 856.31 g/mol
• Exact Mass: 854.26
• IUPAC Name: carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+)
• SMILES: Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[c-]1[Si](C)(c1ccccc1)[c-]1c(C)cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc21.[CH3-].[CH3-].[Zr+4]
• InChI: InChI=1S/C53H42N2Si.2CH3.Zr/c1-33-29-44-38(35-25-27-50-46(31-35)40-17-9-11-23-48(40)54(50)3)19-13-21-42(44)52(33)56(5,37-15-7-6-8-16-37)53-34(2)30-45-39(20-14-22-43(45)53)36-26-28-51-47(32-36)41-18-10-12-24-49(41)55(51)4;;;/h6-32H,1-5H3;2*1H3;/q-2;2*-1;+4
• InChIKey: CFUPOGDJSGIRAU-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.31
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+)?

The IUPAC name of carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+) (CID 168786587) is carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+).

What is the SMILES notation for carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+)?

The canonical SMILES for carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+) is Cc1cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc2[c-]1[Si](C)(c1ccccc1)[c-]1c(C)cc2c(-c3ccc4c(c3)c3ccccc3n4C)cccc21.[CH3-].[CH3-].[Zr+4].

What is the InChIKey of carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+)?

The InChIKey is CFUPOGDJSGIRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42N2Si.2CH3.Zr/c1-33-29-44-38(35-25-27-50-46(31-35)40-17-9-11-23-48(40)54(50)3)19-13-21-42(44)52(33)56(5,37-15-7-6-8-16-37)53-34(2)30-45-39(20-14-22-43(45)53)36-26-28-51-47(32-36)41-18-10-12-24-49(41)55(51)4;;;/h6-32H,1-5H3;2*1H3;/q-2;2*-1;+4.

What are the key properties of carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+)?

carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+) has a molecular weight of 856.31 g/mol, XLogP of 12.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;methyl-bis[2-methyl-4-(9-methylcarbazol-3-yl)inden-1-id-1-yl]-phenylsilane;zirconium(4+) is sourced from PubChem (CID 168786587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).