ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate

C28H31BF6N4O3PRh — CID 50905764

IUPACethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[CH2-]COB(O)O.[H]/[C-]=C\c1ccccc1.[Rh+3].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C18H18N4.C8H7.C2H6BO3.F6P.Rh/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-2-8-6-4-3-5-7-8;1-2-6-3(4)5;1-7(2,3,4,5)6;/h1-12H,13-15H2;1-7H;4-5H,1-2H2;;/q;3*-1;+3
InChIKeyOBGBCRPOQXLMGX-UHFFFAOYSA-N
MW730.26 g/mol
LogP7.39
Rot. Bonds9

About ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate

ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate (PubChem CID 50905764) has the molecular formula C28H31BF6N4O3PRh and a molecular weight of 730.26 g/mol. Its IUPAC name is ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate.

Molecular Properties

Compound Nameethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate
PubChem CID50905764
Molecular FormulaC28H31BF6N4O3PRh
Molecular Weight730.26 g/mol
Exact Mass730.12
IUPAC Nameethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate
SMILESF[P-](F)(F)(F)(F)F.[CH2-]COB(O)O.[H]/[C-]=C\c1ccccc1.[Rh+3].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C18H18N4.C8H7.C2H6BO3.F6P.Rh/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-2-8-6-4-3-5-7-8;1-2-6-3(4)5;1-7(2,3,4,5)6;/h1-12H,13-15H2;1-7H;4-5H,1-2H2;;/q;3*-1;+3
InChIKeyOBGBCRPOQXLMGX-UHFFFAOYSA-N
XLogP7.39
TPSA91.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.26
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

hydroperoxyethane;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(2+);hexafluorophosphate
CID 11330851
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
1-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 54154120
dizinc;2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-chlorophenolate;diacetate;hexafluorophosphate
CID 139169050
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
2-[[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(oxygen(2-));tungsten
CID 139162848
zinc;acetic acid;1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol;zinc;dihexafluorophosphate
CID 90472653
N-[[3-[[bis(pyridin-2-ylmethyl)amino]methyl]pyrazin-2-yl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 102272513
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467
1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine
CID 57459973
N-[[6-[6-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 91221880

Frequently Asked Questions

What is the IUPAC name of ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate?
The IUPAC name of ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate (CID 50905764) is ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate.
What is the SMILES notation for ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate?
The canonical SMILES for ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate is F[P-](F)(F)(F)(F)F.[CH2-]COB(O)O.[H]/[C-]=C\c1ccccc1.[Rh+3].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate?
The InChIKey is OBGBCRPOQXLMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.C8H7.C2H6BO3.F6P.Rh/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-2-8-6-4-3-5-7-8;1-2-6-3(4)5;1-7(2,3,4,5)6;/h1-12H,13-15H2;1-7H;4-5H,1-2H2;;/q;3*-1;+3.
What are the key properties of ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate?
ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate has a molecular weight of 730.26 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethenylbenzene;ethoxyboronic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;rhodium(3+);hexafluorophosphate is sourced from PubChem (CID 50905764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).