zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one

C44H43N3O2Zn+2 — CID 162300896

IUPACzinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one
SMILESO=C(CCCCCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1)CCCc1ccc2ccc3cccc4ccc1c2c34.[Zn+2]
InChIInChI=1S/C44H43N3O2.Zn/c48-40(18-10-12-34-20-21-37-23-22-35-13-9-14-36-24-25-42(34)44(37)43(35)36)17-2-1-7-28-49-41-19-8-11-33(29-41)30-47(31-38-15-3-5-26-45-38)32-39-16-4-6-27-46-39;/h3-6,8-9,11,13-16,19-27,29H,1-2,7,10,12,17-18,28,30-32H2;/q;+2
InChIKeyVINUZLBHLIXLHN-UHFFFAOYSA-N
MW711.24 g/mol
LogP10.11
Rot. Bonds17

About zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one

zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one (PubChem CID 162300896) has the molecular formula C44H43N3O2Zn+2 and a molecular weight of 711.24 g/mol. Its IUPAC name is zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one.

Molecular Properties

Compound Namezinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one
PubChem CID162300896
Molecular FormulaC44H43N3O2Zn+2
Molecular Weight711.24 g/mol
Exact Mass709.26
IUPAC Namezinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one
SMILESO=C(CCCCCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1)CCCc1ccc2ccc3cccc4ccc1c2c34.[Zn+2]
InChIInChI=1S/C44H43N3O2.Zn/c48-40(18-10-12-34-20-21-37-23-22-35-13-9-14-36-24-25-42(34)44(37)43(35)36)17-2-1-7-28-49-41-19-8-11-33(29-41)30-47(31-38-15-3-5-26-45-38)32-39-16-4-6-27-46-39;/h3-6,8-9,11,13-16,19-27,29H,1-2,7,10,12,17-18,28,30-32H2;/q;+2
InChIKeyVINUZLBHLIXLHN-UHFFFAOYSA-N
XLogP10.11
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.24
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-[4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-2-oxobutyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;(Z)-1-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]pentadec-6-en-3-one;4-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylbutan-2-one
CID 160998866
ethyl 9-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-4-oxononanoate
CID 159619758
N-[2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-3-pyridinyl]-4-pyren-1-ylbutanamide
CID 138529930
2-[[[3-[bis(pyridin-2-ylmethyl)amino]-2-hydroxypropyl]-(pyridin-2-ylmethyl)amino]methyl]-N-[2-(3-pyren-1-ylpropanoylamino)ethyl]pyridine-4-carboxamide
CID 155068859
[4-(4-pyren-1-ylbutoxy)phenyl]phosphonic acid
CID 146652352
5-[3-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 139922111
methyl 7-[3-(bromomethyl)phenoxy]heptanoate
CID 169093591
2-[3-(aminomethyl)phenoxy]-N-methyl-N-(pyridin-2-ylmethyl)ethanamine
CID 43564723
1-[3-[[bis[(6-bromo-2-pyridinyl)methyl]amino]methyl]phenyl]-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 44598640
8-amino-1-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]octan-3-one;bis(copper(1+));ethane;methane;hydrate
CID 162271524
6-[3,5-bis[[3,5-bis[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]methyl]phenoxy]methyl]phenoxy]hexan-1-amine;zinc
CID 165382399
1-[4-(4-pyren-1-ylbutoxy)butyl]pyrene
CID 123848132

Frequently Asked Questions

What is the IUPAC name of zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one?
The IUPAC name of zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one (CID 162300896) is zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one.
What is the SMILES notation for zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one?
The canonical SMILES for zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one is O=C(CCCCCOc1cccc(CN(Cc2ccccn2)Cc2ccccn2)c1)CCCc1ccc2ccc3cccc4ccc1c2c34.[Zn+2].
What is the InChIKey of zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one?
The InChIKey is VINUZLBHLIXLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N3O2.Zn/c48-40(18-10-12-34-20-21-37-23-22-35-13-9-14-36-24-25-42(34)44(37)43(35)36)17-2-1-7-28-49-41-19-8-11-33(29-41)30-47(31-38-15-3-5-26-45-38)32-39-16-4-6-27-46-39;/h3-6,8-9,11,13-16,19-27,29H,1-2,7,10,12,17-18,28,30-32H2;/q;+2.
What are the key properties of zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one?
zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one has a molecular weight of 711.24 g/mol, XLogP of 10.11, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 9-[3-[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-pyren-1-ylnonan-4-one is sourced from PubChem (CID 162300896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).