bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C72H64BF24MnN4O- — CID 139116952

About bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139116952) has the molecular formula C72H64BF24MnN4O- and a molecular weight of 1523.03 g/mol. Its IUPAC name is bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• PubChem CID: 139116952
• Molecular Formula: C72H64BF24MnN4O-
• Molecular Weight: 1523.03 g/mol
• Exact Mass: 1522.42
• IUPAC Name: bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
• SMILES: C1CCOC1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Mn]
• InChI: InChI=1S/C32H12BF24.2C18H22N2.C4H8O.Mn/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-13(2)16-9-7-10-17(14(3)4)18(16)20-12-15-8-5-6-11-19-15;1-2-4-5-3-1;/h1-12H;2*5-14H,1-4H3;1-4H2;/q-1;;;;/b;2*20-12+
• InChIKey: JXKLYFIILKKRER-UTIOZPFRSA-N
• XLogP: 22.17
• TPSA: 59.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1523.03
LogP ≤ 5	22.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The IUPAC name of bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139116952) is bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1CCOC1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.CC(C)c1cccc(C(C)C)c1/N=C/c1ccccn1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.[Mn].

What is the InChIKey of bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

The InChIKey is JXKLYFIILKKRER-UTIOZPFRSA-N. The full InChI is InChI=1S/C32H12BF24.2C18H22N2.C4H8O.Mn/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;2*1-13(2)16-9-7-10-17(14(3)4)18(16)20-12-15-8-5-6-11-19-15;1-2-4-5-3-1;/h1-12H;2*5-14H,1-4H3;1-4H2;/q-1;;;;/b;2*20-12+;;.

What are the key properties of bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?

bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1523.03 g/mol, XLogP of 22.17, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[2,6-di(propan-2-yl)phenyl]-1-pyridin-2-ylmethanimine);manganese;oxolane;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139116952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).