13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

C23H29N3O4 — CID 100957507

IUPAC13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESc1cnc2c(c1)ccc1ccc(CN3CCOCCOCCOCCOCC3)nc12
InChIInChI=1S/C23H29N3O4/c1-2-19-3-4-20-5-6-21(25-23(20)22(19)24-7-1)18-26-8-10-27-12-14-29-16-17-30-15-13-28-11-9-26/h1-7H,8-18H2
InChIKeyZBHZCLODJQFMLH-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.66
Rot. Bonds2

About 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 100957507) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID100957507
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESc1cnc2c(c1)ccc1ccc(CN3CCOCCOCCOCCOCC3)nc12
InChIInChI=1S/C23H29N3O4/c1-2-19-3-4-20-5-6-21(25-23(20)22(19)24-7-1)18-26-8-10-27-12-14-29-16-17-30-15-13-28-11-9-26/h1-7H,8-18H2
InChIKeyZBHZCLODJQFMLH-UHFFFAOYSA-N
XLogP2.66
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

16-[[6-(6-pyridin-2-yl-2-pyridinyl)-2-pyridinyl]methyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 14953575
4-[(2-bromo-3-pyridinyl)methyl]morpholine
CID 23438103
7,16-bis[(6-pyrazin-2-yl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 14953567
[2-[[14-[(8-acetyloxyquinolin-2-yl)methyl]-7,11-dimethyl-1-oxa-4,7,11,14-tetrazacyclohexadec-4-yl]methyl]quinolin-8-yl] acetate
CID 10746891
2-(2-quinolin-2-ylethyl)-1,10-phenanthroline;hydrochloride
CID 70116348
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370
3-[[16-[(2-carboxy-3-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 174155383
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861
bis(1,10-phenanthroline);dihydrobromide
CID 70430219
1,10-phenanthroline;samarium
CID 174616745
CID 58385596
CID 58385596
europium;1,10-phenanthroline
CID 20606755

Frequently Asked Questions

What is the IUPAC name of 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 100957507) is 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is c1cnc2c(c1)ccc1ccc(CN3CCOCCOCCOCCOCC3)nc12.
What is the InChIKey of 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is ZBHZCLODJQFMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-2-19-3-4-20-5-6-21(25-23(20)22(19)24-7-1)18-26-8-10-27-12-14-29-16-17-30-15-13-28-11-9-26/h1-7H,8-18H2.
What are the key properties of 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 411.50 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,10-phenanthrolin-2-ylmethyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 100957507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).