2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium

C39H49HfNO2 — CID 170668312

IUPAC2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium
SMILESCc1cc(C2=C(c3cccc(C4=C(c5cc(C)cc(C(C)(C)C)c5O)CCCC4)n3)CCCC2)c(O)c(C(C)(C)C)c1.[Hf]
InChIInChI=1S/C39H49NO2.Hf/c1-24-20-30(36(41)32(22-24)38(3,4)5)26-14-9-11-16-28(26)34-18-13-19-35(40-34)29-17-12-10-15-27(29)31-21-25(2)23-33(37(31)42)39(6,7)8;/h13,18-23,41-42H,9-12,14-17H2,1-8H3;
InChIKeyFHKMXJBYTXDBFI-UHFFFAOYSA-N
MW742.32 g/mol
LogP10.67
Rot. Bonds4

About 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium

2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium (PubChem CID 170668312) has the molecular formula C39H49HfNO2 and a molecular weight of 742.32 g/mol. Its IUPAC name is 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium.

Molecular Properties

Compound Name2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium
PubChem CID170668312
Molecular FormulaC39H49HfNO2
Molecular Weight742.32 g/mol
Exact Mass743.32
IUPAC Name2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium
SMILESCc1cc(C2=C(c3cccc(C4=C(c5cc(C)cc(C(C)(C)C)c5O)CCCC4)n3)CCCC2)c(O)c(C(C)(C)C)c1.[Hf]
InChIInChI=1S/C39H49NO2.Hf/c1-24-20-30(36(41)32(22-24)38(3,4)5)26-14-9-11-16-28(26)34-18-13-19-35(40-34)29-17-12-10-15-27(29)31-21-25(2)23-33(37(31)42)39(6,7)8;/h13,18-23,41-42H,9-12,14-17H2,1-8H3;
InChIKeyFHKMXJBYTXDBFI-UHFFFAOYSA-N
XLogP10.67
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.32
LogP ≤ 510.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium?
The IUPAC name of 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium (CID 170668312) is 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium.
What is the SMILES notation for 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium?
The canonical SMILES for 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium is Cc1cc(C2=C(c3cccc(C4=C(c5cc(C)cc(C(C)(C)C)c5O)CCCC4)n3)CCCC2)c(O)c(C(C)(C)C)c1.[Hf].
What is the InChIKey of 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium?
The InChIKey is FHKMXJBYTXDBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49NO2.Hf/c1-24-20-30(36(41)32(22-24)38(3,4)5)26-14-9-11-16-28(26)34-18-13-19-35(40-34)29-17-12-10-15-27(29)31-21-25(2)23-33(37(31)42)39(6,7)8;/h13,18-23,41-42H,9-12,14-17H2,1-8H3;.
What are the key properties of 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium?
2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium has a molecular weight of 742.32 g/mol, XLogP of 10.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[2-[6-[2-(3-tert-butyl-2-hydroxy-5-methylphenyl)cyclohexen-1-yl]-2-pyridinyl]cyclohexen-1-yl]-4-methylphenol;hafnium is sourced from PubChem (CID 170668312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).