(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol

C82H112Br2CoN6O5 — CID 157159222

About (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol

(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol (PubChem CID 157159222) has the molecular formula C82H112Br2CoN6O5 and a molecular weight of 1480.58 g/mol. Its IUPAC name is (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol
• PubChem CID: 157159222
• Molecular Formula: C82H112Br2CoN6O5
• Molecular Weight: 1480.58 g/mol
• Exact Mass: 1477.64
• IUPAC Name: (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol
• SMILES: C=C(C)C[C@]1(c2ccccc2)CCCN([C@@H](C)c2ccc(Br)cc2)C(=O)N1.CC(C)(C)c1cc(/C=N/C(C)(C)C(C)(C)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.C[C@@H](c1ccc(Br)cc1)N1CCC[C@](CC(C)(C)O)(c2ccccc2)NC1=O.[Co]
• InChI: InChI=1S/C36H56N2O2.C23H29BrN2O2.C23H27BrN2O.Co/c1-31(2,3)25-17-23(29(39)27(19-25)33(7,8)9)21-37-35(13,14)36(15,16)38-22-24-18-26(32(4,5)6)20-28(30(24)40)34(10,11)12;1-17(18-10-12-20(24)13-11-18)26-15-7-14-23(25-21(26)27,16-22(2,3)28)19-8-5-4-6-9-19;1-17(2)16-23(20-8-5-4-6-9-20)14-7-15-26(22(27)25-23)18(3)19-10-12-21(24)13-11-19;/h17-22,39-40H,1-16H3;4-6,8-13,17,28H,7,14-16H2,1-3H3,(H,25,27);4-6,8-13,18H,1,7,14-16H2,2-3H3,(H,25,27);/b37-21+,38-22+;;;/t;17-,23-;18-,23-;/m.00./s1
• InChIKey: AVYWZLKANKWVSW-LJOXSMBVSA-N
• XLogP: 20.93
• TPSA: 150.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1480.58
LogP ≤ 5	20.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol?

The IUPAC name of (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol (CID 157159222) is (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol.

What is the SMILES notation for (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol?

The canonical SMILES for (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol is C=C(C)C[C@]1(c2ccccc2)CCCN([C@@H](C)c2ccc(Br)cc2)C(=O)N1.CC(C)(C)c1cc(/C=N/C(C)(C)C(C)(C)/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.C[C@@H](c1ccc(Br)cc1)N1CCC[C@](CC(C)(C)O)(c2ccccc2)NC1=O.[Co].

What is the InChIKey of (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol?

The InChIKey is AVYWZLKANKWVSW-LJOXSMBVSA-N. The full InChI is InChI=1S/C36H56N2O2.C23H29BrN2O2.C23H27BrN2O.Co/c1-31(2,3)25-17-23(29(39)27(19-25)33(7,8)9)21-37-35(13,14)36(15,16)38-22-24-18-26(32(4,5)6)20-28(30(24)40)34(10,11)12;1-17(18-10-12-20(24)13-11-18)26-15-7-14-23(25-21(26)27,16-22(2,3)28)19-8-5-4-6-9-19;1-17(2)16-23(20-8-5-4-6-9-20)14-7-15-26(22(27)25-23)18(3)19-10-12-21(24)13-11-19;/h17-22,39-40H,1-16H3;4-6,8-13,17,28H,7,14-16H2,1-3H3,(H,25,27);4-6,8-13,18H,1,7,14-16H2,2-3H3,(H,25,27);/b37-21+,38-22+;;;/t;17-,23-;18-,23-;/m.00./s1.

What are the key properties of (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol?

(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol has a molecular weight of 1480.58 g/mol, XLogP of 20.93, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenyl-1,3-diazepan-2-one;(4S)-1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-methylprop-2-enyl)-4-phenyl-1,3-diazepan-2-one;cobalt;2,4-ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-2,3-dimethylbutan-2-yl]iminomethyl]phenol is sourced from PubChem (CID 157159222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).