calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate)

C68H44CaN6O10 — CID 162501102

IUPACcalcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate)
SMILESO=C([O-])c1ccc(Oc2nc(Oc3ccc(-c4ccccc4)cc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1.O=C([O-])c1ccc(Oc2nc(Oc3ccc(-c4ccccc4)cc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1.[Ca+2]
InChIInChI=1S/2C34H23N3O5.Ca/c2*38-31(39)27-15-21-30(22-16-27)42-34-36-32(40-28-17-11-25(12-18-28)23-7-3-1-4-8-23)35-33(37-34)41-29-19-13-26(14-20-29)24-9-5-2-6-10-24;/h2*1-22H,(H,38,39);/q;;+2/p-2
InChIKeyMYQMZGDQUUZOHN-UHFFFAOYSA-L
MW1145.21 g/mol
LogP13.51
Rot. Bonds18

About calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate)

calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate) (PubChem CID 162501102) has the molecular formula C68H44CaN6O10 and a molecular weight of 1145.21 g/mol. Its IUPAC name is calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate).

Molecular Properties

Compound Namecalcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate)
PubChem CID162501102
Molecular FormulaC68H44CaN6O10
Molecular Weight1145.21 g/mol
Exact Mass1144.27
IUPAC Namecalcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate)
SMILESO=C([O-])c1ccc(Oc2nc(Oc3ccc(-c4ccccc4)cc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1.O=C([O-])c1ccc(Oc2nc(Oc3ccc(-c4ccccc4)cc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1.[Ca+2]
InChIInChI=1S/2C34H23N3O5.Ca/c2*38-31(39)27-15-21-30(22-16-27)42-34-36-32(40-28-17-11-25(12-18-28)23-7-3-1-4-8-23)35-33(37-34)41-29-19-13-26(14-20-29)24-9-5-2-6-10-24;/h2*1-22H,(H,38,39);/q;;+2/p-2
InChIKeyMYQMZGDQUUZOHN-UHFFFAOYSA-L
XLogP13.51
TPSA212.98 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001145.21
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate) with MolForge

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Related Compounds

4-(4-phenylphenoxy)benzoyl chloride
CID 23319474
4-phenoxy-N-phenyl-6-(4-phenylphenoxy)-1,3,5-triazin-2-amine
CID 163712308
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
calcium dibenzoate
CID 90470399
cobalt(3+) tribenzoate
CID 20537733
platinum(4+) tetrabenzoate
CID 173022810
(4-phenoxyphenyl)-[4-(4-phenoxyphenyl)phenyl]methanone
CID 134445747
methyl 4-(4-phenylphenoxy)benzoate
CID 15230373
4-[[4-(4-carbamoylphenoxy)-6-(4-methylphenoxy)-1,3,5-triazin-2-yl]oxy]benzamide
CID 162501088
2,4-bis(4-phenylphenoxy)-6-[4-[[4-[[4-(4-phenylphenoxy)-6-[(4-phenylphenyl)methyl]-1,3,5-triazin-2-yl]oxy]phenyl]methyl]phenoxy]-1,3,5-triazine
CID 170085657
disodium;4-(4-carboxylatophenyl)benzoate;hydrate
CID 139638237
methyl 4-[[4,6-bis(4-methoxycarbonylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate
CID 3094623

Frequently Asked Questions

What is the IUPAC name of calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate)?
The IUPAC name of calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate) (CID 162501102) is calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate).
What is the SMILES notation for calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate)?
The canonical SMILES for calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate) is O=C([O-])c1ccc(Oc2nc(Oc3ccc(-c4ccccc4)cc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1.O=C([O-])c1ccc(Oc2nc(Oc3ccc(-c4ccccc4)cc3)nc(Oc3ccc(-c4ccccc4)cc3)n2)cc1.[Ca+2].
What is the InChIKey of calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate)?
The InChIKey is MYQMZGDQUUZOHN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C34H23N3O5.Ca/c2*38-31(39)27-15-21-30(22-16-27)42-34-36-32(40-28-17-11-25(12-18-28)23-7-3-1-4-8-23)35-33(37-34)41-29-19-13-26(14-20-29)24-9-5-2-6-10-24;/h2*1-22H,(H,38,39);/q;;+2/p-2.
What are the key properties of calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate)?
calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate) has a molecular weight of 1145.21 g/mol, XLogP of 13.51, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(4-[[4,6-bis(4-phenylphenoxy)-1,3,5-triazin-2-yl]oxy]benzoate) is sourced from PubChem (CID 162501102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).