3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine

C64H50N4O4 — CID 20679886

IUPAC3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine
SMILESc1ccc(OCc2ccc(N(c3ccc(COc4ccccc4)cc3)c3cnc4c(ccc5cc(N(c6ccc(COc7ccccc7)cc6)c6ccc(COc7ccccc7)cc6)cnc54)c3)cc2)cc1
InChIInChI=1S/C64H50N4O4/c1-5-13-59(14-6-1)69-43-47-21-31-53(32-22-47)67(54-33-23-48(24-34-54)44-70-60-15-7-2-8-16-60)57-39-51-29-30-52-40-58(42-66-64(52)63(51)65-41-57)68(55-35-25-49(26-36-55)45-71-61-17-9-3-10-18-61)56-37-27-50(28-38-56)46-72-62-19-11-4-12-20-62/h1-42H,43-46H2
InChIKeyVNPHKVUWPLZNMH-UHFFFAOYSA-N
MW939.13 g/mol
LogP16.04
Rot. Bonds18

About 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine

3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine (PubChem CID 20679886) has the molecular formula C64H50N4O4 and a molecular weight of 939.13 g/mol. Its IUPAC name is 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine.

Molecular Properties

Compound Name3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine
PubChem CID20679886
Molecular FormulaC64H50N4O4
Molecular Weight939.13 g/mol
Exact Mass938.38
IUPAC Name3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine
SMILESc1ccc(OCc2ccc(N(c3ccc(COc4ccccc4)cc3)c3cnc4c(ccc5cc(N(c6ccc(COc7ccccc7)cc6)c6ccc(COc7ccccc7)cc6)cnc54)c3)cc2)cc1
InChIInChI=1S/C64H50N4O4/c1-5-13-59(14-6-1)69-43-47-21-31-53(32-22-47)67(54-33-23-48(24-34-54)44-70-60-15-7-2-8-16-60)57-39-51-29-30-52-40-58(42-66-64(52)63(51)65-41-57)68(55-35-25-49(26-36-55)45-71-61-17-9-3-10-18-61)56-37-27-50(28-38-56)46-72-62-19-11-4-12-20-62/h1-42H,43-46H2
InChIKeyVNPHKVUWPLZNMH-UHFFFAOYSA-N
XLogP16.04
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.13
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine with MolForge

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Related Compounds

8-[4-[2-[4-[3-(Azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline
CID 57780008
8-[4-[4-[4-[3-(Azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline
CID 134136763
8-[4-[3-[4-[3-(Azepan-1-yl)propoxy]phenyl]propyl]piperazin-1-yl]quinoline
CID 134139893
6-[3-Fluoro-5-(4-methoxy-tetrahydro-pyran-4-yl)-phenoxymethyl]-quinoxaline
CID 14985869
Aqpirxskydbndz-uhfffaoysa-
CID 10723507
4,7-Dimethoxy-1,10-phenanthroline
CID 10462298
1,1'-(((Ethane-1,2-diylbis(oxy))bis(4,1-phenylene))bis(methylene))bis(4-(methyl(phenyl)amino)quinolinium) bromide
CID 129892341
Quinoline, 7-(3-(4-phenyl-1-piperazinyl)propoxy)-
CID 3069165
2-Ethoxy-1,10-phenanthroline
CID 355195
2-[4-(2-Quinoxalinyl)phenoxy]-4-quinolinecarbonitrile
CID 1217105
4-Phenoxy-1-[10-(4-phenoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium
CID 10079214
1-[[4-[4-(Quinolin-1-ium-1-ylmethyl)phenoxy]phenyl]methyl]quinolin-1-ium dibromide
CID 118735661

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine?
The IUPAC name of 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine (CID 20679886) is 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine.
What is the SMILES notation for 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine?
The canonical SMILES for 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine is c1ccc(OCc2ccc(N(c3ccc(COc4ccccc4)cc3)c3cnc4c(ccc5cc(N(c6ccc(COc7ccccc7)cc6)c6ccc(COc7ccccc7)cc6)cnc54)c3)cc2)cc1.
What is the InChIKey of 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine?
The InChIKey is VNPHKVUWPLZNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N4O4/c1-5-13-59(14-6-1)69-43-47-21-31-53(32-22-47)67(54-33-23-48(24-34-54)44-70-60-15-7-2-8-16-60)57-39-51-29-30-52-40-58(42-66-64(52)63(51)65-41-57)68(55-35-25-49(26-36-55)45-71-61-17-9-3-10-18-61)56-37-27-50(28-38-56)46-72-62-19-11-4-12-20-62/h1-42H,43-46H2.
What are the key properties of 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine?
3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine has a molecular weight of 939.13 g/mol, XLogP of 16.04, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,8-N,8-N-tetrakis[4-(phenoxymethyl)phenyl]-1,10-phenanthroline-3,8-diamine is sourced from PubChem (CID 20679886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).