carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium

C55H62HfN2O4 — CID 162490983

IUPACcarbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium
SMILESCc1cc(C2CCCCC2[OH+]CCC[OH+]C2CCCCC2c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C53H54N2O4.2CH3.Hf/c1-34-30-42(52(56)48(32-34)54-44-22-9-3-16-36(44)37-17-4-10-23-45(37)54)40-20-7-13-26-50(40)58-28-15-29-59-51-27-14-8-21-41(51)43-31-35(2)33-49(53(43)57)55-46-24-11-5-18-38(46)39-19-6-12-25-47(39)55;;;/h3-6,9-12,16-19,22-25,30-33,40-41,50-51,56-57H,7-8,13-15,20-21,26-29H2,1-2H3;2*1H3;/q;2*-1;/p+2
InChIKeyNPGXDEFQSXQXNA-UHFFFAOYSA-P
MW993.60 g/mol
LogP13.01
Rot. Bonds10

About carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium

carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium (PubChem CID 162490983) has the molecular formula C55H62HfN2O4 and a molecular weight of 993.60 g/mol. Its IUPAC name is carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium.

Molecular Properties

Compound Namecarbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium
PubChem CID162490983
Molecular FormulaC55H62HfN2O4
Molecular Weight993.60 g/mol
Exact Mass994.42
IUPAC Namecarbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium
SMILESCc1cc(C2CCCCC2[OH+]CCC[OH+]C2CCCCC2c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[Hf]
InChIInChI=1S/C53H54N2O4.2CH3.Hf/c1-34-30-42(52(56)48(32-34)54-44-22-9-3-16-36(44)37-17-4-10-23-45(37)54)40-20-7-13-26-50(40)58-28-15-29-59-51-27-14-8-21-41(51)43-31-35(2)33-49(53(43)57)55-46-24-11-5-18-38(46)39-19-6-12-25-47(39)55;;;/h3-6,9-12,16-19,22-25,30-33,40-41,50-51,56-57H,7-8,13-15,20-21,26-29H2,1-2H3;2*1H3;/q;2*-1;/p+2
InChIKeyNPGXDEFQSXQXNA-UHFFFAOYSA-P
XLogP13.01
TPSA75.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.60
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium?
The IUPAC name of carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium (CID 162490983) is carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium.
What is the SMILES notation for carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium?
The canonical SMILES for carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium is Cc1cc(C2CCCCC2[OH+]CCC[OH+]C2CCCCC2c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.[CH3-].[CH3-].[Hf].
What is the InChIKey of carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium?
The InChIKey is NPGXDEFQSXQXNA-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H54N2O4.2CH3.Hf/c1-34-30-42(52(56)48(32-34)54-44-22-9-3-16-36(44)37-17-4-10-23-45(37)54)40-20-7-13-26-50(40)58-28-15-29-59-51-27-14-8-21-41(51)43-31-35(2)33-49(53(43)57)55-46-24-11-5-18-38(46)39-19-6-12-25-47(39)55;;;/h3-6,9-12,16-19,22-25,30-33,40-41,50-51,56-57H,7-8,13-15,20-21,26-29H2,1-2H3;2*1H3;/q;2*-1;/p+2.
What are the key properties of carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium?
carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium has a molecular weight of 993.60 g/mol, XLogP of 13.01, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)cyclohexyl]oxoniopropyl]oxidanium;hafnium is sourced from PubChem (CID 162490983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).