bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

C134H90B2F48Mn2N12 — CID 139046353

About bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)

bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (PubChem CID 139046353) has the molecular formula C134H90B2F48Mn2N12 and a molecular weight of 2911.68 g/mol. Its IUPAC name is bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

Molecular Properties

• Compound Name: bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
• PubChem CID: 139046353
• Molecular Formula: C134H90B2F48Mn2N12
• Molecular Weight: 2911.68 g/mol
• Exact Mass: 2910.56
• IUPAC Name: bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
• SMILES: Cc1ccccc1/N=C1\C=C([N-]c2ccccc2C)/C(=N/c2ccccc2C)C=C1[N-]c1ccccc1C.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.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+2].[Mn+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
• InChI: InChI=1S/C34H30N4.2C32H12BF24.2C18H18N4.2Mn/c1-23-13-5-9-17-27(23)35-31-21-33(37-29-19-11-7-15-25(29)3)34(38-30-20-12-8-16-26(30)4)22-32(31)36-28-18-10-6-14-24(28)2;2*34-25(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*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;;/h5-22H,1-4H3;2*1-12H;2*1-12H,13-15H2;;/q-2;2*-1;;;2*+2/b35-31+,38-34+
• InChIKey: KWSZHWGLDOEQPC-RFTZHXGVSA-N
• XLogP: 38.53
• TPSA: 136.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2911.68
LogP ≤ 5	38.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The IUPAC name of bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) (CID 139046353) is bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide).

What is the SMILES notation for bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The canonical SMILES for bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is Cc1ccccc1/N=C1\C=C([N-]c2ccccc2C)/C(=N/c2ccccc2C)C=C1[N-]c1ccccc1C.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.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+2].[Mn+2].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.

What is the InChIKey of bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

The InChIKey is KWSZHWGLDOEQPC-RFTZHXGVSA-N. The full InChI is InChI=1S/C34H30N4.2C32H12BF24.2C18H18N4.2Mn/c1-23-13-5-9-17-27(23)35-31-21-33(37-29-19-11-7-15-25(29)3)34(38-30-20-12-8-16-26(30)4)22-32(31)36-28-18-10-6-14-24(28)2;2*34-25(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*1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;;/h5-22H,1-4H3;2*1-12H;2*1-12H,13-15H2;;/q-2;2*-1;;;2*+2/b35-31+,38-34+;;;;;;.

What are the key properties of bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)?

bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) has a molecular weight of 2911.68 g/mol, XLogP of 38.53, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(manganese(2+));(2-methylphenyl)-[4-(2-methylphenyl)azanidyl-3,6-bis[(2-methylphenyl)imino]cyclohexa-1,4-dien-1-yl]azanide;bis(1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide) is sourced from PubChem (CID 139046353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).