4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol

C48H52N4O2 — CID 136912075

IUPAC4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(Cc3ccc4cccnc4c3)c2O)c(O)c(Cc2ccc3cccnc3c2)c1
InChIInChI=1S/C48H52N4O2/c1-47(2,3)39-25-35(21-31-15-17-33-11-9-19-49-43(33)23-31)45(53)37(27-39)29-51-41-13-7-8-14-42(41)52-30-38-28-40(48(4,5)6)26-36(46(38)54)22-32-16-18-34-12-10-20-50-44(34)24-32/h9-12,15-20,23-30,41-42,53-54H,7-8,13-14,21-22H2,1-6H3/b51-29+,52-30+/t41-,42-/m1/s1
InChIKeyXHDFBYFTIDTNIA-XOVPYHAJSA-N
MW716.97 g/mol
LogP10.82
Rot. Bonds8

About 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol

4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol (PubChem CID 136912075) has the molecular formula C48H52N4O2 and a molecular weight of 716.97 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol
PubChem CID136912075
Molecular FormulaC48H52N4O2
Molecular Weight716.97 g/mol
Exact Mass716.41
IUPAC Name4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol
SMILESCC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(Cc3ccc4cccnc4c3)c2O)c(O)c(Cc2ccc3cccnc3c2)c1
InChIInChI=1S/C48H52N4O2/c1-47(2,3)39-25-35(21-31-15-17-33-11-9-19-49-43(33)23-31)45(53)37(27-39)29-51-41-13-7-8-14-42(41)52-30-38-28-40(48(4,5)6)26-36(46(38)54)22-32-16-18-34-12-10-20-50-44(34)24-32/h9-12,15-20,23-30,41-42,53-54H,7-8,13-14,21-22H2,1-6H3/b51-29+,52-30+/t41-,42-/m1/s1
InChIKeyXHDFBYFTIDTNIA-XOVPYHAJSA-N
XLogP10.82
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.97
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol?
The IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol (CID 136912075) is 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol.
What is the SMILES notation for 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol?
The canonical SMILES for 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol is CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(Cc3ccc4cccnc4c3)c2O)c(O)c(Cc2ccc3cccnc3c2)c1.
What is the InChIKey of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol?
The InChIKey is XHDFBYFTIDTNIA-XOVPYHAJSA-N. The full InChI is InChI=1S/C48H52N4O2/c1-47(2,3)39-25-35(21-31-15-17-33-11-9-19-49-43(33)23-31)45(53)37(27-39)29-51-41-13-7-8-14-42(41)52-30-38-28-40(48(4,5)6)26-36(46(38)54)22-32-16-18-34-12-10-20-50-44(34)24-32/h9-12,15-20,23-30,41-42,53-54H,7-8,13-14,21-22H2,1-6H3/b51-29+,52-30+/t41-,42-/m1/s1.
What are the key properties of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol?
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol has a molecular weight of 716.97 g/mol, XLogP of 10.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(quinolin-7-ylmethyl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(quinolin-7-ylmethyl)phenol is sourced from PubChem (CID 136912075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).