carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium

C60H70F3NO2Zr-2 — CID 169317167

IUPACcarbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium
SMILESCc1cc(-c2ccccc2-c2cc(C(F)(F)F)cc(-c3ccccc3-c3cc(C)cc(C45CC6(C)CC(C)(CC(C)(C6)C4)C5)c3O)n2)c(O)c(C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1.[CH3-].[CH3-].[Zr]
InChIInChI=1S/C58H64F3NO2.2CH3.Zr/c1-35-17-42(48(63)44(19-35)56-29-50(3)23-51(4,30-56)25-52(5,24-50)31-56)38-13-9-11-15-40(38)46-21-37(58(59,60)61)22-47(62-46)41-16-12-10-14-39(41)43-18-36(2)20-45(49(43)64)57-32-53(6)26-54(7,33-57)28-55(8,27-53)34-57;;;/h9-22,63-64H,23-34H2,1-8H3;2*1H3;/q;2*-1;
InChIKeyQODLZWYFKMBKLS-UHFFFAOYSA-N
MW985.44 g/mol
LogP16.97
Rot. Bonds6

About carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium

carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium (PubChem CID 169317167) has the molecular formula C60H70F3NO2Zr-2 and a molecular weight of 985.44 g/mol. Its IUPAC name is carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium.

Molecular Properties

Compound Namecarbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium
PubChem CID169317167
Molecular FormulaC60H70F3NO2Zr-2
Molecular Weight985.44 g/mol
Exact Mass983.44
IUPAC Namecarbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium
SMILESCc1cc(-c2ccccc2-c2cc(C(F)(F)F)cc(-c3ccccc3-c3cc(C)cc(C45CC6(C)CC(C)(CC(C)(C6)C4)C5)c3O)n2)c(O)c(C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1.[CH3-].[CH3-].[Zr]
InChIInChI=1S/C58H64F3NO2.2CH3.Zr/c1-35-17-42(48(63)44(19-35)56-29-50(3)23-51(4,30-56)25-52(5,24-50)31-56)38-13-9-11-15-40(38)46-21-37(58(59,60)61)22-47(62-46)41-16-12-10-14-39(41)43-18-36(2)20-45(49(43)64)57-32-53(6)26-54(7,33-57)28-55(8,27-53)34-57;;;/h9-22,63-64H,23-34H2,1-8H3;2*1H3;/q;2*-1;
InChIKeyQODLZWYFKMBKLS-UHFFFAOYSA-N
XLogP16.97
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.44
LogP ≤ 516.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium?
The IUPAC name of carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium (CID 169317167) is carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium.
What is the SMILES notation for carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium?
The canonical SMILES for carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium is Cc1cc(-c2ccccc2-c2cc(C(F)(F)F)cc(-c3ccccc3-c3cc(C)cc(C45CC6(C)CC(C)(CC(C)(C6)C4)C5)c3O)n2)c(O)c(C23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1.[CH3-].[CH3-].[Zr].
What is the InChIKey of carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium?
The InChIKey is QODLZWYFKMBKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H64F3NO2.2CH3.Zr/c1-35-17-42(48(63)44(19-35)56-29-50(3)23-51(4,30-56)25-52(5,24-50)31-56)38-13-9-11-15-40(38)46-21-37(58(59,60)61)22-47(62-46)41-16-12-10-14-39(41)43-18-36(2)20-45(49(43)64)57-32-53(6)26-54(7,33-57)28-55(8,27-53)34-57;;;/h9-22,63-64H,23-34H2,1-8H3;2*1H3;/q;2*-1;.
What are the key properties of carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium?
carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium has a molecular weight of 985.44 g/mol, XLogP of 16.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[2-[6-[2-[2-hydroxy-5-methyl-3-(3,5,7-trimethyl-1-adamantyl)phenyl]phenyl]-4-(trifluoromethyl)-2-pyridinyl]phenyl]-4-methyl-6-(3,5,7-trimethyl-1-adamantyl)phenol;zirconium is sourced from PubChem (CID 169317167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).