2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid

C51H32BCl2N7O2 — CID 159736893

IUPAC2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid
SMILESClc1ccc2ccc3ccc(Cl)nc3c2n1.OB(O)c1cccc2cccnc12.c1cnc2c(-c3ccc4ccc5ccc(-c6cccc7cccnc67)nc5c4n3)cccc2c1
InChIInChI=1S/C30H18N4.C12H6Cl2N2.C9H8BNO2/c1-5-19-7-3-17-31-27(19)23(9-1)25-15-13-21-11-12-22-14-16-26(34-30(22)29(21)33-25)24-10-2-6-20-8-4-18-32-28(20)24;13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-18H;1-6H;1-6,12-13H
InChIKeyNBYMJZQOSDWLFB-UHFFFAOYSA-N
MW856.58 g/mol
LogP11.22
Rot. Bonds3

About 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid

2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid (PubChem CID 159736893) has the molecular formula C51H32BCl2N7O2 and a molecular weight of 856.58 g/mol. Its IUPAC name is 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid.

Molecular Properties

Compound Name2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid
PubChem CID159736893
Molecular FormulaC51H32BCl2N7O2
Molecular Weight856.58 g/mol
Exact Mass855.21
IUPAC Name2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid
SMILESClc1ccc2ccc3ccc(Cl)nc3c2n1.OB(O)c1cccc2cccnc12.c1cnc2c(-c3ccc4ccc5ccc(-c6cccc7cccnc67)nc5c4n3)cccc2c1
InChIInChI=1S/C30H18N4.C12H6Cl2N2.C9H8BNO2/c1-5-19-7-3-17-31-27(19)23(9-1)25-15-13-21-11-12-22-14-16-26(34-30(22)29(21)33-25)24-10-2-6-20-8-4-18-32-28(20)24;13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-18H;1-6H;1-6,12-13H
InChIKeyNBYMJZQOSDWLFB-UHFFFAOYSA-N
XLogP11.22
TPSA130.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.58
LogP ≤ 511.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-naphthalen-1-yl-9-quinolin-8-yl-1,10-phenanthroline
CID 134167279
8-(6-chloropyrazin-2-yl)quinoline
CID 77230241
8-(6-chloro-2-propan-2-ylpyrimidin-4-yl)quinoline
CID 81222122
2-chloro-9-pyridin-2-yl-1,10-phenanthroline
CID 170902643
4,6-bis(1,10-phenanthrolin-2-yl)benzene-1,3-dicarboxylic acid
CID 118448774
dichlorocopper;hydrogen peroxide;1,10-phenanthroline
CID 158916437
2-(2-methoxyphenyl)-1,10-phenanthroline;hydrochloride
CID 140537308
2-[5-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 145221325
8-pyridin-2-ylquinoline
CID 10982041
bis(8-(6-quinolin-8-yl-2-pyridinyl)quinoline);ruthenium(2+);dihexafluorophosphate
CID 139126602
6-quinolin-8-ylpyridin-2-amine
CID 81223969
8-chloroquinoline;ethane
CID 142246255

Frequently Asked Questions

What is the IUPAC name of 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid?
The IUPAC name of 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid (CID 159736893) is 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid.
What is the SMILES notation for 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid?
The canonical SMILES for 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid is Clc1ccc2ccc3ccc(Cl)nc3c2n1.OB(O)c1cccc2cccnc12.c1cnc2c(-c3ccc4ccc5ccc(-c6cccc7cccnc67)nc5c4n3)cccc2c1.
What is the InChIKey of 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid?
The InChIKey is NBYMJZQOSDWLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N4.C12H6Cl2N2.C9H8BNO2/c1-5-19-7-3-17-31-27(19)23(9-1)25-15-13-21-11-12-22-14-16-26(34-30(22)29(21)33-25)24-10-2-6-20-8-4-18-32-28(20)24;13-9-5-3-7-1-2-8-4-6-10(14)16-12(8)11(7)15-9;12-10(13)8-5-1-3-7-4-2-6-11-9(7)8/h1-18H;1-6H;1-6,12-13H.
What are the key properties of 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid?
2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid has a molecular weight of 856.58 g/mol, XLogP of 11.22, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dichloro-1,10-phenanthroline;2,9-di(quinolin-8-yl)-1,10-phenanthroline;quinolin-8-ylboronic acid is sourced from PubChem (CID 159736893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).