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

C24H17BN2O4 — CID 139056316

IUPAC1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESc1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8BO4.C12H8N2/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/h1-8H;1-8H/q-1;/p+1
InChIKeyMJVCQOLZKLVSKW-UHFFFAOYSA-O
MW408.22 g/mol
LogP4.57
Rot. Bonds

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

1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (PubChem CID 139056316) has the molecular formula C24H17BN2O4 and a molecular weight of 408.22 g/mol. Its IUPAC name is 1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene].

Molecular Properties

Compound Name1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
PubChem CID139056316
Molecular FormulaC24H17BN2O4
Molecular Weight408.22 g/mol
Exact Mass408.13
IUPAC Name1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]
SMILESc1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8BO4.C12H8N2/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/h1-8H;1-8H/q-1;/p+1
InChIKeyMJVCQOLZKLVSKW-UHFFFAOYSA-O
XLogP4.57
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
1,10-phenanthrolinium bis(pyrocatecholato-O,O')borate dichloromethane solvate
CID 139056317
Benzene-1,2-diolate;palladium(2+);1,10-phenanthroline;dihydrate
CID 139066065
Copper;3-[(2-oxidophenyl)methylamino]propanoate;1,10-phenanthroline;dihydrate
CID 139133928
Copper;1,10-phenanthroline;2-phenylquinolin-1-ium-3,4-diolate;nitrate;hydrate
CID 139157112
ZINC;2-[9-(2-oxidophenyl)-1,10-phenanthrolin-2-yl]phenolate;pyridine
CID 139167672
(NE,Z)-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate;oxygen(2-);1,10-phenanthroline;vanadium(4+)
CID 139177609
copper;(NE,Z)-N-[(2-oxidophenyl)methylidene]benzenecarbohydrazonate;1,10-phenanthroline
CID 139177738
Copper;2-[(2-oxidophenyl)iminomethyl]phenolate;1,10-phenanthroline
CID 168342359
dicopper;oxidanium;N-(3-aminopropyl)-N'-(2-oxidophenyl)ethanediimidate;1,10-phenanthroline;perchlorate;dihydrate
CID 168349124
Benzene-1,2-diol;1,10-phenanthroline
CID 12581145
Lithium 2-(1,10-phenanthrolin-1-ium-2-yl)phenolate
CID 57730908

Frequently Asked Questions

What is the IUPAC name of 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 1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] (CID 139056316) is 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 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 1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene] is c1ccc2c(c1)O[B-]1(O2)Oc2ccccc2O1.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
The InChIKey is MJVCQOLZKLVSKW-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H8BO4.C12H8N2/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/h1-8H;1-8H/q-1;/p+1.
What are the key properties of 1,10-phenanthrolin-10-ium;8,8'-spirobi[7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-triene]?
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 408.22 g/mol, XLogP of 4.57, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 139056316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).