2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)

C35H56N2O4Ti — CID 139050911

IUPAC2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1cc(CN2CCCN(Cc3cc(C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.[Ti+4]
InChIInChI=1S/C29H44N2O2.2C3H7O.Ti/c1-20-14-22(26(32)24(16-20)28(3,4)5)18-30-10-9-11-31(13-12-30)19-23-15-21(2)17-25(27(23)33)29(6,7)8;2*1-3(2)4;/h14-17,32-33H,9-13,18-19H2,1-8H3;2*3H,1-2H3;/q;2*-1;+4/p-2
InChIKeyIXHGNYDCCDHLSU-UHFFFAOYSA-L
MW616.71 g/mol
LogP4.26
Rot. Bonds4

About 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)

2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) (PubChem CID 139050911) has the molecular formula C35H56N2O4Ti and a molecular weight of 616.71 g/mol. Its IUPAC name is 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+).

Molecular Properties

Compound Name2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
PubChem CID139050911
Molecular FormulaC35H56N2O4Ti
Molecular Weight616.71 g/mol
Exact Mass616.37
IUPAC Name2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)
SMILESCC(C)[O-].CC(C)[O-].Cc1cc(CN2CCCN(Cc3cc(C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.[Ti+4]
InChIInChI=1S/C29H44N2O2.2C3H7O.Ti/c1-20-14-22(26(32)24(16-20)28(3,4)5)18-30-10-9-11-31(13-12-30)19-23-15-21(2)17-25(27(23)33)29(6,7)8;2*1-3(2)4;/h14-17,32-33H,9-13,18-19H2,1-8H3;2*3H,1-2H3;/q;2*-1;+4/p-2
InChIKeyIXHGNYDCCDHLSU-UHFFFAOYSA-L
XLogP4.26
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.71
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)?
The IUPAC name of 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) (CID 139050911) is 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+).
What is the SMILES notation for 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)?
The canonical SMILES for 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) is CC(C)[O-].CC(C)[O-].Cc1cc(CN2CCCN(Cc3cc(C)cc(C(C)(C)C)c3[O-])CC2)c([O-])c(C(C)(C)C)c1.[Ti+4].
What is the InChIKey of 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)?
The InChIKey is IXHGNYDCCDHLSU-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H44N2O2.2C3H7O.Ti/c1-20-14-22(26(32)24(16-20)28(3,4)5)18-30-10-9-11-31(13-12-30)19-23-15-21(2)17-25(27(23)33)29(6,7)8;2*1-3(2)4;/h14-17,32-33H,9-13,18-19H2,1-8H3;2*3H,1-2H3;/q;2*-1;+4/p-2.
What are the key properties of 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+)?
2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) has a molecular weight of 616.71 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[4-[(3-tert-butyl-5-methyl-2-oxidophenyl)methyl]-1,4-diazepan-1-yl]methyl]-4-methylphenolate;bis(propan-2-olate);titanium(4+) is sourced from PubChem (CID 139050911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).