acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide

C58H61BMnN5O2- — CID 139036840

IUPACacetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide
SMILESCC#N.CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.[Mn].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C18H18N4.C14H20O2.C2H3N.Mn/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-3;/h1-20H;1-12H,13-15H2;7-8H,1-6H3;1H3;/q-1;;;;
InChIKeyRYURQKUVTFBUFL-UHFFFAOYSA-N
MW925.91 g/mol
LogP9.75
Rot. Bonds10

About acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide

acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide (PubChem CID 139036840) has the molecular formula C58H61BMnN5O2- and a molecular weight of 925.91 g/mol. Its IUPAC name is acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide.

Molecular Properties

Compound Nameacetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide
PubChem CID139036840
Molecular FormulaC58H61BMnN5O2-
Molecular Weight925.91 g/mol
Exact Mass925.43
IUPAC Nameacetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide
SMILESCC#N.CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.[Mn].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C18H18N4.C14H20O2.C2H3N.Mn/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-3;/h1-20H;1-12H,13-15H2;7-8H,1-6H3;1H3;/q-1;;;;
InChIKeyRYURQKUVTFBUFL-UHFFFAOYSA-N
XLogP9.75
TPSA99.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.91
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide?
The IUPAC name of acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide (CID 139036840) is acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide.
What is the SMILES notation for acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide?
The canonical SMILES for acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide is CC#N.CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1.[Mn].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide?
The InChIKey is RYURQKUVTFBUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C18H18N4.C14H20O2.C2H3N.Mn/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;1-2-3;/h1-20H;1-12H,13-15H2;7-8H,1-6H3;1H3;/q-1;;;;.
What are the key properties of acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide?
acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide has a molecular weight of 925.91 g/mol, XLogP of 9.75, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;3,5-ditert-butylcyclohexa-3,5-diene-1,2-dione;manganese;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;tetraphenylboranuide is sourced from PubChem (CID 139036840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).