2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol

C74H110N6O6 — CID 137083028

About 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol

2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol (PubChem CID 137083028) has the molecular formula C74H110N6O6 and a molecular weight of 1179.73 g/mol. Its IUPAC name is 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
• PubChem CID: 137083028
• Molecular Formula: C74H110N6O6
• Molecular Weight: 1179.73 g/mol
• Exact Mass: 1178.85
• IUPAC Name: 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
• SMILES: CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(CN3CCOCCN(Cc4cc(/C=N/[C@H]5CCCC[C@@H]5/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c(O)c(C(C)(C)C)c4)CCOCC3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C74H110N6O6/c1-69(2,3)55-39-53(67(83)59(41-55)73(13,14)15)45-77-63-25-21-19-23-61(63)75-43-51-35-49(37-57(65(51)81)71(7,8)9)47-79-27-31-85-33-29-80(30-34-86-32-28-79)48-50-36-52(66(82)58(38-50)72(10,11)12)44-76-62-24-20-22-26-64(62)78-46-54-40-56(70(4,5)6)42-60(68(54)84)74(16,17)18/h35-46,61-64,81-84H,19-34,47-48H2,1-18H3/b75-43+,76-44+,77-45+,78-46+/t61-,62-,63-,64-/m0/s1
• InChIKey: KFIUMMRPXPNKQM-TUAKHBHYSA-N
• XLogP: 15.34
• TPSA: 155.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.73
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?

The IUPAC name of 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol (CID 137083028) is 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol.

What is the SMILES notation for 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?

The canonical SMILES for 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(CN3CCOCCN(Cc4cc(/C=N/[C@H]5CCCC[C@@H]5/N=C/c5cc(C(C)(C)C)cc(C(C)(C)C)c5O)c(O)c(C(C)(C)C)c4)CCOCC3)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?

The InChIKey is KFIUMMRPXPNKQM-TUAKHBHYSA-N. The full InChI is InChI=1S/C74H110N6O6/c1-69(2,3)55-39-53(67(83)59(41-55)73(13,14)15)45-77-63-25-21-19-23-61(63)75-43-51-35-49(37-57(65(51)81)71(7,8)9)47-79-27-31-85-33-29-80(30-34-86-32-28-79)48-50-36-52(66(82)58(38-50)72(10,11)12)44-76-62-24-20-22-26-64(62)78-46-54-40-56(70(4,5)6)42-60(68(54)84)74(16,17)18/h35-46,61-64,81-84H,19-34,47-48H2,1-18H3/b75-43+,76-44+,77-45+,78-46+/t61-,62-,63-,64-/m0/s1.

What are the key properties of 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol?

2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol has a molecular weight of 1179.73 g/mol, XLogP of 15.34, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[[10-[[3-tert-butyl-5-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-hydroxyphenyl]methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]-6-[[(1S,2S)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol is sourced from PubChem (CID 137083028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).