chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide

C38H56CrN3O2- — CID 10985081

About chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide

chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide (PubChem CID 10985081) has the molecular formula C38H56CrN3O2- and a molecular weight of 638.88 g/mol. Its IUPAC name is chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide.

Molecular Properties

• Compound Name: chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide
• PubChem CID: 10985081
• Molecular Formula: C38H56CrN3O2-
• Molecular Weight: 638.88 g/mol
• Exact Mass: 638.38
• IUPAC Name: chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide
• SMILES: CC(C)(C)c1cc(/C=C/[C@H]2CCCC[C@@H]2/C=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Cr].[N-]=[N+]=[N-]
• InChI: InChI=1S/C38H56O2.Cr.N3/c1-35(2,3)29-21-27(33(39)31(23-29)37(7,8)9)19-17-25-15-13-14-16-26(25)18-20-28-22-30(36(4,5)6)24-32(34(28)40)38(10,11)12;;1-3-2/h17-26,39-40H,13-16H2,1-12H3;;/q;;-1/b19-17+,20-18+;;/t25-,26-;;/m1../s1
• InChIKey: GNBGDNZNUJQULS-KGCVKKRHSA-N
• XLogP: 11.68
• TPSA: 99.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.88
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide?

The IUPAC name of chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide (CID 10985081) is chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide.

What is the SMILES notation for chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide?

The canonical SMILES for chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide is CC(C)(C)c1cc(/C=C/[C@H]2CCCC[C@@H]2/C=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.[Cr].[N-]=[N+]=[N-].

What is the InChIKey of chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide?

The InChIKey is GNBGDNZNUJQULS-KGCVKKRHSA-N. The full InChI is InChI=1S/C38H56O2.Cr.N3/c1-35(2,3)29-21-27(33(39)31(23-29)37(7,8)9)19-17-25-15-13-14-16-26(25)18-20-28-22-30(36(4,5)6)24-32(34(28)40)38(10,11)12;;1-3-2/h17-26,39-40H,13-16H2,1-12H3;;/q;;-1/b19-17+,20-18+;;/t25-,26-;;/m1../s1.

What are the key properties of chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide?

chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide has a molecular weight of 638.88 g/mol, XLogP of 11.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for chromium;2,4-ditert-butyl-6-[(E)-2-[(1R,2R)-2-[(E)-2-(3,5-ditert-butyl-2-hydroxyphenyl)ethenyl]cyclohexyl]ethenyl]phenol;azide is sourced from PubChem (CID 10985081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).