dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

C25H19BCl2N2O4 — CID 139056317

IUPACdichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESClCCl.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8BO4.C12H8N2.CH2Cl2/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1-3/h1-8H;1-8H;1H2/q-1;;/p+1
InChIKeyUIKMMGQEIHDCOF-UHFFFAOYSA-O
MW493.16 g/mol
LogP5.99
Rot. Bonds

About dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]

dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139056317) has the molecular formula C25H19BCl2N2O4 and a molecular weight of 493.16 g/mol. Its IUPAC name is dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

Compound Namedichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
PubChem CID139056317
Molecular FormulaC25H19BCl2N2O4
Molecular Weight493.16 g/mol
Exact Mass492.08
IUPAC Namedichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESClCCl.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8BO4.C12H8N2.CH2Cl2/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1-3/h1-8H;1-8H;1H2/q-1;;/p+1
InChIKeyUIKMMGQEIHDCOF-UHFFFAOYSA-O
XLogP5.99
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.16
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The IUPAC name of dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (CID 139056317) is dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].
What is the SMILES notation for dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The canonical SMILES for dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is ClCCl.c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The InChIKey is UIKMMGQEIHDCOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8BO4.C12H8N2.CH2Cl2/c1-2-6-10-9(5-1)14-13(15-10)16-11-7-3-4-8-12(11)17-13;1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;2-1-3/h1-8H;1-8H;1H2/q-1;;/p+1.
What are the key properties of dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] has a molecular weight of 493.16 g/mol, XLogP of 5.99, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is sourced from PubChem (CID 139056317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).