copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide

C39H54CuN2O — CID 139133972

IUPACcopper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide
SMILESC/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)[N-]c1c(C(C)C)cccc1C(C)C.CC(C)(C)c1ccc([O-])cc1.[Cu+2]
InChIInChI=1S/C29H41N2.C10H14O.Cu/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;1-10(2,3)8-4-6-9(11)7-5-8;/h11-21H,1-10H3;4-7,11H,1-3H3;/q-1;;+2/p-1/b22-17-,31-23+;;
InChIKeyWAPZQONKNUGXFI-GGFZQTNZSA-M
MW630.42 g/mol
LogP11.94
Rot. Bonds8

About copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide

copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide (PubChem CID 139133972) has the molecular formula C39H54CuN2O and a molecular weight of 630.42 g/mol. Its IUPAC name is copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide.

Molecular Properties

Compound Namecopper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide
PubChem CID139133972
Molecular FormulaC39H54CuN2O
Molecular Weight630.42 g/mol
Exact Mass629.35
IUPAC Namecopper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide
SMILESC/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)[N-]c1c(C(C)C)cccc1C(C)C.CC(C)(C)c1ccc([O-])cc1.[Cu+2]
InChIInChI=1S/C29H41N2.C10H14O.Cu/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;1-10(2,3)8-4-6-9(11)7-5-8;/h11-21H,1-10H3;4-7,11H,1-3H3;/q-1;;+2/p-1/b22-17-,31-23+;;
InChIKeyWAPZQONKNUGXFI-GGFZQTNZSA-M
XLogP11.94
TPSA49.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.42
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide?
The IUPAC name of copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide (CID 139133972) is copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide.
What is the SMILES notation for copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide?
The canonical SMILES for copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide is C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)[N-]c1c(C(C)C)cccc1C(C)C.CC(C)(C)c1ccc([O-])cc1.[Cu+2].
What is the InChIKey of copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide?
The InChIKey is WAPZQONKNUGXFI-GGFZQTNZSA-M. The full InChI is InChI=1S/C29H41N2.C10H14O.Cu/c1-18(2)24-13-11-14-25(19(3)4)28(24)30-22(9)17-23(10)31-29-26(20(5)6)15-12-16-27(29)21(7)8;1-10(2,3)8-4-6-9(11)7-5-8;/h11-21H,1-10H3;4-7,11H,1-3H3;/q-1;;+2/p-1/b22-17-,31-23+;;.
What are the key properties of copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide?
copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide has a molecular weight of 630.42 g/mol, XLogP of 11.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4-tert-butylphenolate;[2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide is sourced from PubChem (CID 139133972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).