carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium

C45H57HfN2O-3 — CID 177315427

About carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium

carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium (PubChem CID 177315427) has the molecular formula C45H57HfN2O-3 and a molecular weight of 820.45 g/mol. Its IUPAC name is carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium.

Molecular Properties

• Compound Name: carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium
• PubChem CID: 177315427
• Molecular Formula: C45H57HfN2O-3
• Molecular Weight: 820.45 g/mol
• Exact Mass: 821.40
• IUPAC Name: carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium
• SMILES: Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(O)c(-c2cccc3ccc(C[N-]c4c(C(C)C)cccc4C(C)C)nc23)c1.[CH3-].[CH3-].[Hf]
• InChI: InChI=1S/C43H51N2O.2CH3.Hf/c1-26(2)34-15-13-16-35(27(3)4)40(34)44-25-33-19-18-29-14-12-17-36(39(29)45-33)38-21-28(5)20-37(41(38)46)30-22-31(42(6,7)8)24-32(23-30)43(9,10)11;;;/h12-24,26-27,46H,25H2,1-11H3;2*1H3;/q3*-1
• InChIKey: CPGSUPJBSYUPCS-UHFFFAOYSA-N
• XLogP: 13.53
• TPSA: 47.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.45
LogP ≤ 5	13.53
H-Bond Donors ≤ 5	1
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 carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium?

The IUPAC name of carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium (CID 177315427) is carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium.

What is the SMILES notation for carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium?

The canonical SMILES for carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium is Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(O)c(-c2cccc3ccc(C[N-]c4c(C(C)C)cccc4C(C)C)nc23)c1.[CH3-].[CH3-].[Hf].

What is the InChIKey of carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium?

The InChIKey is CPGSUPJBSYUPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N2O.2CH3.Hf/c1-26(2)34-15-13-16-35(27(3)4)40(34)44-25-33-19-18-29-14-12-17-36(39(29)45-33)38-21-28(5)20-37(41(38)46)30-22-31(42(6,7)8)24-32(23-30)43(9,10)11;;;/h12-24,26-27,46H,25H2,1-11H3;2*1H3;/q3*-1;.

What are the key properties of carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium?

carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium has a molecular weight of 820.45 g/mol, XLogP of 13.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[8-[3-(3,5-ditert-butylphenyl)-2-hydroxy-5-methylphenyl]quinolin-2-yl]methyl-[2,6-di(propan-2-yl)phenyl]azanide;hafnium is sourced from PubChem (CID 177315427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).