2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol

C44H54N2O2 — CID 136811295

About 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol

2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol (PubChem CID 136811295) has the molecular formula C44H54N2O2 and a molecular weight of 642.93 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol
• PubChem CID: 136811295
• Molecular Formula: C44H54N2O2
• Molecular Weight: 642.93 g/mol
• Exact Mass: 642.42
• IUPAC Name: 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol
• SMILES: CC(C)(C)c1cc(/C=N/[C@H]2c3ccccc3-c3ccccc3[C@@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C44H54N2O2/c1-41(2,3)29-21-27(39(47)35(23-29)43(7,8)9)25-45-37-33-19-15-13-17-31(33)32-18-14-16-20-34(32)38(37)46-26-28-22-30(42(4,5)6)24-36(40(28)48)44(10,11)12/h13-26,37-38,47-48H,1-12H3/b45-25+,46-26+/t37-,38-/m0/s1
• InChIKey: BBLXSWOGTNPDAN-SMFOKSTFSA-N
• XLogP: 11.29
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.93
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol (CID 136811295) is 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol is CC(C)(C)c1cc(/C=N/[C@H]2c3ccccc3-c3ccccc3[C@@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol?

The InChIKey is BBLXSWOGTNPDAN-SMFOKSTFSA-N. The full InChI is InChI=1S/C44H54N2O2/c1-41(2,3)29-21-27(39(47)35(23-29)43(7,8)9)25-45-37-33-19-15-13-17-31(33)32-18-14-16-20-34(32)38(37)46-26-28-22-30(42(4,5)6)24-36(40(28)48)44(10,11)12/h13-26,37-38,47-48H,1-12H3/b45-25+,46-26+/t37-,38-/m0/s1.

What are the key properties of 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol?

2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol has a molecular weight of 642.93 g/mol, XLogP of 11.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[[(9S,10S)-10-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-9,10-dihydrophenanthren-9-yl]iminomethyl]phenol is sourced from PubChem (CID 136811295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).