(1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol

C62H60N2O6 — CID 136877264

About (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol

(1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 136877264) has the molecular formula C62H60N2O6 and a molecular weight of 929.17 g/mol. Its IUPAC name is (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

• Compound Name: (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol
• PubChem CID: 136877264
• Molecular Formula: C62H60N2O6
• Molecular Weight: 929.17 g/mol
• Exact Mass: 928.45
• IUPAC Name: (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol
• SMILES: CC(C)(C)c1cc(COc2ccc3ccccc3c2-c2c(OCc3cc(/C=N/[C@H]4c5ccccc5C[C@@H]4O)c(O)c(C(C)(C)C)c3)ccc3ccccc23)cc(/C=N/[C@H]2c3ccccc3C[C@@H]2O)c1O
• InChI: InChI=1S/C62H60N2O6/c1-61(2,3)49-29-37(27-43(59(49)67)33-63-57-47-21-13-9-17-41(47)31-51(57)65)35-69-53-25-23-39-15-7-11-19-45(39)55(53)56-46-20-12-8-16-40(46)24-26-54(56)70-36-38-28-44(60(68)50(30-38)62(4,5)6)34-64-58-48-22-14-10-18-42(48)32-52(58)66/h7-30,33-34,51-52,57-58,65-68H,31-32,35-36H2,1-6H3/b63-33+,64-34+/t51-,52-,57-,58-/m0/s1
• InChIKey: BJPMTIISKAJUDE-OSXYXZNNSA-N
• XLogP: 12.98
• TPSA: 124.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.17
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol?

The IUPAC name of (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol (CID 136877264) is (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol.

What is the SMILES notation for (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol?

The canonical SMILES for (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol is CC(C)(C)c1cc(COc2ccc3ccccc3c2-c2c(OCc3cc(/C=N/[C@H]4c5ccccc5C[C@@H]4O)c(O)c(C(C)(C)C)c3)ccc3ccccc23)cc(/C=N/[C@H]2c3ccccc3C[C@@H]2O)c1O.

What is the InChIKey of (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol?

The InChIKey is BJPMTIISKAJUDE-OSXYXZNNSA-N. The full InChI is InChI=1S/C62H60N2O6/c1-61(2,3)49-29-37(27-43(59(49)67)33-63-57-47-21-13-9-17-41(47)31-51(57)65)35-69-53-25-23-39-15-7-11-19-45(39)55(53)56-46-20-12-8-16-40(46)24-26-54(56)70-36-38-28-44(60(68)50(30-38)62(4,5)6)34-64-58-48-22-14-10-18-42(48)32-52(58)66/h7-30,33-34,51-52,57-58,65-68H,31-32,35-36H2,1-6H3/b63-33+,64-34+/t51-,52-,57-,58-/m0/s1.

What are the key properties of (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol?

(1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 929.17 g/mol, XLogP of 12.98, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-[[3-tert-butyl-5-[[1-[2-[[3-tert-butyl-4-hydroxy-5-[[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]iminomethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxymethyl]-2-hydroxyphenyl]methylideneamino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 136877264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).