2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide

C44H29BBr3IN4O2 — CID 164957871

IUPAC2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide
SMILESI.OB(O)c1ccc2ccc3cccnc3c2n1.[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(Br)c2c1[2H].[2H]c1c([2H])c([2H])c2c(Br)c([2H])c([2H])c(Br)c2c1[2H]
InChIInChI=1S/C22H13BrN2.C12H9BN2O2.C10H6Br2.HI/c23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;11-9-5-6-10(12)8-4-2-1-3-7(8)9;/h1-13H;1-7,16-17H;1-6H;1H/i1D,2D,5D,6D,10D,11D;;1D,2D,3D,4D,5D,6D;
InChIKeyJASHSJQOASYVKZ-FDWIDXEXSA-N
MW1035.24 g/mol
LogP11.81
Rot. Bonds2

About 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide

2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide (PubChem CID 164957871) has the molecular formula C44H29BBr3IN4O2 and a molecular weight of 1035.24 g/mol. Its IUPAC name is 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide.

Molecular Properties

Compound Name2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide
PubChem CID164957871
Molecular FormulaC44H29BBr3IN4O2
Molecular Weight1035.24 g/mol
Exact Mass1031.97
IUPAC Name2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide
SMILESI.OB(O)c1ccc2ccc3cccnc3c2n1.[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(Br)c2c1[2H].[2H]c1c([2H])c([2H])c2c(Br)c([2H])c([2H])c(Br)c2c1[2H]
InChIInChI=1S/C22H13BrN2.C12H9BN2O2.C10H6Br2.HI/c23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;11-9-5-6-10(12)8-4-2-1-3-7(8)9;/h1-13H;1-7,16-17H;1-6H;1H/i1D,2D,5D,6D,10D,11D;;1D,2D,3D,4D,5D,6D;
InChIKeyJASHSJQOASYVKZ-FDWIDXEXSA-N
XLogP11.81
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001035.24
LogP ≤ 511.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide with MolForge

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Related Compounds

2-[2,3,5,6,7,8-hexadeuterio-4-(5-naphthalen-1-ylfuran-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 166508995
2-[2,3,5,6,7,8-hexadeuterio-4-(2,4,5-trinaphthalen-1-ylthiophen-3-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 166508796
2-(4-bromonaphthalen-1-yl)-1,10-phenanthroline
CID 118861987
2-(2,3,5,6,7,8-hexadeuterio-4-dibenzothiophen-2-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 164823113
2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4,5-trinaphthalen-1-ylfuran-3-yl)naphthalen-1-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509013
2-[2,3,5,6,7,8-hexadeuterio-4-[4-[3,4-diphenyl-5-(10-phenylanthracen-9-yl)thiophen-2-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508820
2-[4-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 164823121
1,10-phenanthroline;samarium
CID 174616745
2-[2,3,5,6,7,8-hexadeuterio-4-[4-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509376
2-[2,3,5,6,7,8-hexadeuterio-4-[3-[2,4-diphenyl-5-(10-phenylanthracen-9-yl)furan-3-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508855
2-(4-bromophenyl)-1,10-phenanthroline
CID 160537986
2-[2,3,5,6,7,8-hexadeuterio-4-[4-(2,4-diphenyl-5-pyren-1-ylthiophen-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166508979

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide?
The IUPAC name of 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide (CID 164957871) is 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide.
What is the SMILES notation for 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide?
The canonical SMILES for 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide is I.OB(O)c1ccc2ccc3cccnc3c2n1.[2H]c1c([2H])c([2H])c2c(-c3ccc4ccc5cccnc5c4n3)c([2H])c([2H])c(Br)c2c1[2H].[2H]c1c([2H])c([2H])c2c(Br)c([2H])c([2H])c(Br)c2c1[2H].
What is the InChIKey of 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide?
The InChIKey is JASHSJQOASYVKZ-FDWIDXEXSA-N. The full InChI is InChI=1S/C22H13BrN2.C12H9BN2O2.C10H6Br2.HI/c23-19-11-10-18(16-5-1-2-6-17(16)19)20-12-9-15-8-7-14-4-3-13-24-21(14)22(15)25-20;16-13(17)10-6-5-9-4-3-8-2-1-7-14-11(8)12(9)15-10;11-9-5-6-10(12)8-4-2-1-3-7(8)9;/h1-13H;1-7,16-17H;1-6H;1H/i1D,2D,5D,6D,10D,11D;;1D,2D,3D,4D,5D,6D;.
What are the key properties of 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide?
2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide has a molecular weight of 1035.24 g/mol, XLogP of 11.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3,5,6,7,8-hexadeuterionaphthalen-1-yl)-1,10-phenanthroline;1,4-dibromo-2,3,5,6,7,8-hexadeuterionaphthalene;1,10-phenanthrolin-2-ylboronic acid;hydroiodide is sourced from PubChem (CID 164957871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).