3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

C46H48N2O2 — CID 136826646

About 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol

3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (PubChem CID 136826646) has the molecular formula C46H48N2O2 and a molecular weight of 660.90 g/mol. Its IUPAC name is 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
• PubChem CID: 136826646
• Molecular Formula: C46H48N2O2
• Molecular Weight: 660.90 g/mol
• Exact Mass: 660.37
• IUPAC Name: 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
• SMILES: CC(C)c1cccc(C(C)C)c1/N=C/c1cc2ccccc2c(-c2c(O)c(/C=N/c3c(C(C)C)cccc3C(C)C)cc3ccccc23)c1O
• InChI: InChI=1S/C46H48N2O2/c1-27(2)35-19-13-20-36(28(3)4)43(35)47-25-33-23-31-15-9-11-17-39(31)41(45(33)49)42-40-18-12-10-16-32(40)24-34(46(42)50)26-48-44-37(29(5)6)21-14-22-38(44)30(7)8/h9-30,49-50H,1-8H3/b47-25+,48-26+
• InChIKey: LWHJEBRZAIYAGA-LQCQFNRKSA-N
• XLogP: 13.07
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.90
LogP ≤ 5	13.07
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 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?

The IUPAC name of 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol (CID 136826646) is 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol.

What is the SMILES notation for 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?

The canonical SMILES for 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is CC(C)c1cccc(C(C)C)c1/N=C/c1cc2ccccc2c(-c2c(O)c(/C=N/c3c(C(C)C)cccc3C(C)C)cc3ccccc23)c1O.

What is the InChIKey of 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?

The InChIKey is LWHJEBRZAIYAGA-LQCQFNRKSA-N. The full InChI is InChI=1S/C46H48N2O2/c1-27(2)35-19-13-20-36(28(3)4)43(35)47-25-33-23-31-15-9-11-17-39(31)41(45(33)49)42-40-18-12-10-16-32(40)24-34(46(42)50)26-48-44-37(29(5)6)21-14-22-38(44)30(7)8/h9-30,49-50H,1-8H3/b47-25+,48-26+.

What are the key properties of 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol?

3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol has a molecular weight of 660.90 g/mol, XLogP of 13.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-1-[3-[[2,6-di(propan-2-yl)phenyl]iminomethyl]-2-hydroxynaphthalen-1-yl]naphthalen-2-ol is sourced from PubChem (CID 136826646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).