5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol

C39H29Cl2N7O3 — CID 158472861

IUPAC5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol
SMILESCN(C)Cc1ccc2c(n1)c(O)c(Cl)c1cccnc12.Oc1c(Cl)c2cccnc2c2cccnc12.Oc1cc2cccnc2c2cccnc12
InChIInChI=1S/C15H14ClN3O.C12H7ClN2O.C12H8N2O/c1-19(2)8-9-5-6-11-13-10(4-3-7-17-13)12(16)15(20)14(11)18-9;13-9-7-3-1-5-14-10(7)8-4-2-6-15-11(8)12(9)16;15-10-7-8-3-1-5-13-11(8)9-4-2-6-14-12(9)10/h3-7,20H,8H2,1-2H3;1-6,16H;1-7,15H
InChIKeyHGOGJNUELDRIQV-UHFFFAOYSA-N
MW714.61 g/mol
LogP8.83
Rot. Bonds2

About 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol

5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol (PubChem CID 158472861) has the molecular formula C39H29Cl2N7O3 and a molecular weight of 714.61 g/mol. Its IUPAC name is 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol.

Molecular Properties

Compound Name5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol
PubChem CID158472861
Molecular FormulaC39H29Cl2N7O3
Molecular Weight714.61 g/mol
Exact Mass713.17
IUPAC Name5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol
SMILESCN(C)Cc1ccc2c(n1)c(O)c(Cl)c1cccnc12.Oc1c(Cl)c2cccnc2c2cccnc12.Oc1cc2cccnc2c2cccnc12
InChIInChI=1S/C15H14ClN3O.C12H7ClN2O.C12H8N2O/c1-19(2)8-9-5-6-11-13-10(4-3-7-17-13)12(16)15(20)14(11)18-9;13-9-7-3-1-5-14-10(7)8-4-2-6-15-11(8)12(9)16;15-10-7-8-3-1-5-13-11(8)9-4-2-6-14-12(9)10/h3-7,20H,8H2,1-2H3;1-6,16H;1-7,15H
InChIKeyHGOGJNUELDRIQV-UHFFFAOYSA-N
XLogP8.83
TPSA141.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.61
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol?
The IUPAC name of 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol (CID 158472861) is 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol.
What is the SMILES notation for 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol?
The canonical SMILES for 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol is CN(C)Cc1ccc2c(n1)c(O)c(Cl)c1cccnc12.Oc1c(Cl)c2cccnc2c2cccnc12.Oc1cc2cccnc2c2cccnc12.
What is the InChIKey of 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol?
The InChIKey is HGOGJNUELDRIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O.C12H7ClN2O.C12H8N2O/c1-19(2)8-9-5-6-11-13-10(4-3-7-17-13)12(16)15(20)14(11)18-9;13-9-7-3-1-5-14-10(7)8-4-2-6-15-11(8)12(9)16;15-10-7-8-3-1-5-13-11(8)9-4-2-6-14-12(9)10/h3-7,20H,8H2,1-2H3;1-6,16H;1-7,15H.
What are the key properties of 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol?
5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol has a molecular weight of 714.61 g/mol, XLogP of 8.83, 2 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-[(dimethylamino)methyl]-1,7-phenanthrolin-6-ol;5-chloro-1,7-phenanthrolin-6-ol;1,7-phenanthrolin-6-ol is sourced from PubChem (CID 158472861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).