2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol

C44H36F34N2O2 — CID 138394640

IUPAC2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
SMILESCC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(/C=N/C2CCCC[C@H]2/N=C/c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C44H36F34N2O2/c1-27(2,3)21-13-19(29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)11-17(25(21)81)15-79-23-9-7-8-10-24(23)80-16-18-12-20(14-22(26(18)82)28(4,5)6)30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h11-16,23-24,81-82H,7-10H2,1-6H3/b79-15+,80-16+/t23-,24?/m1/s1
InChIKeyJLYAJKMTSYBUFR-RQXAXPPWSA-N
MW1270.72 g/mol
LogP17.47
Rot. Bonds18

About 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol

2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol (PubChem CID 138394640) has the molecular formula C44H36F34N2O2 and a molecular weight of 1270.72 g/mol. Its IUPAC name is 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol.

Molecular Properties

Compound Name2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
PubChem CID138394640
Molecular FormulaC44H36F34N2O2
Molecular Weight1270.72 g/mol
Exact Mass1270.22
IUPAC Name2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol
SMILESCC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(/C=N/C2CCCC[C@H]2/N=C/c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(C)(C)C)c2O)c1O
InChIInChI=1S/C44H36F34N2O2/c1-27(2,3)21-13-19(29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)11-17(25(21)81)15-79-23-9-7-8-10-24(23)80-16-18-12-20(14-22(26(18)82)28(4,5)6)30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h11-16,23-24,81-82H,7-10H2,1-6H3/b79-15+,80-16+/t23-,24?/m1/s1
InChIKeyJLYAJKMTSYBUFR-RQXAXPPWSA-N
XLogP17.47
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.72
LogP ≤ 517.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?
The IUPAC name of 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol (CID 138394640) is 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol.
What is the SMILES notation for 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?
The canonical SMILES for 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol is CC(C)(C)c1cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(/C=N/C2CCCC[C@H]2/N=C/c2cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(C)(C)C)c2O)c1O.
What is the InChIKey of 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?
The InChIKey is JLYAJKMTSYBUFR-RQXAXPPWSA-N. The full InChI is InChI=1S/C44H36F34N2O2/c1-27(2,3)21-13-19(29(45,46)31(49,50)33(53,54)35(57,58)37(61,62)39(65,66)41(69,70)43(73,74)75)11-17(25(21)81)15-79-23-9-7-8-10-24(23)80-16-18-12-20(14-22(26(18)82)28(4,5)6)30(47,48)32(51,52)34(55,56)36(59,60)38(63,64)40(67,68)42(71,72)44(76,77)78/h11-16,23-24,81-82H,7-10H2,1-6H3/b79-15+,80-16+/t23-,24?/m1/s1.
What are the key properties of 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol?
2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol has a molecular weight of 1270.72 g/mol, XLogP of 17.47, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[(2R)-2-[[3-tert-butyl-5-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-2-hydroxyphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenol is sourced from PubChem (CID 138394640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).