phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate

C44H26N4O4 — CID 118448725

IUPACphenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate
SMILESO=C(Oc1ccccc1)c1cc2ccc(-c3cccc(-c4ccc5cc(C(=O)Oc6ccccc6)c6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C44H26N4O4/c49-43(51-31-12-3-1-4-13-31)35-25-29-18-20-37(47-39(29)41-33(35)16-8-22-45-41)27-10-7-11-28(24-27)38-21-19-30-26-36(44(50)52-32-14-5-2-6-15-32)34-17-9-23-46-42(34)40(30)48-38/h1-26H
InChIKeyTXMDWFMYHMOCKP-UHFFFAOYSA-N
MW674.72 g/mol
LogP9.65
Rot. Bonds6

About phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate

phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate (PubChem CID 118448725) has the molecular formula C44H26N4O4 and a molecular weight of 674.72 g/mol. Its IUPAC name is phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate.

Molecular Properties

Compound Namephenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate
PubChem CID118448725
Molecular FormulaC44H26N4O4
Molecular Weight674.72 g/mol
Exact Mass674.20
IUPAC Namephenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate
SMILESO=C(Oc1ccccc1)c1cc2ccc(-c3cccc(-c4ccc5cc(C(=O)Oc6ccccc6)c6cccnc6c5n4)c3)nc2c2ncccc12
InChIInChI=1S/C44H26N4O4/c49-43(51-31-12-3-1-4-13-31)35-25-29-18-20-37(47-39(29)41-33(35)16-8-22-45-41)27-10-7-11-28(24-27)38-21-19-30-26-36(44(50)52-32-14-5-2-6-15-32)34-17-9-23-46-42(34)40(30)48-38/h1-26H
InChIKeyTXMDWFMYHMOCKP-UHFFFAOYSA-N
XLogP9.65
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.72
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

phenyl quinoline-8-carboxylate
CID 2227226
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
2-phenyl-1,7-phenanthroline-6-sulfonic acid
CID 154222827
[9-[3-(6-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthrolin-5-yl]phosphonic acid
CID 118445475
2-(3-benzo[h]quinolin-2-ylphenyl)benzo[h]quinoline
CID 10741400
quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648116
2-[3-[7-(2-phenylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 155023081
2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
CID 166568774
2-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460934
2-[3-(1,10-phenanthrolin-2-yl)-5-[7-(2-pyridin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;2-phenyl-9-[4-[7-(2-pyridin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline;5-[3-[7-(2-pyridin-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 165006532
7-phenylbenzo[f][4,7]phenanthroline
CID 169052915

Frequently Asked Questions

What is the IUPAC name of phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate?
The IUPAC name of phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate (CID 118448725) is phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate.
What is the SMILES notation for phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate?
The canonical SMILES for phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate is O=C(Oc1ccccc1)c1cc2ccc(-c3cccc(-c4ccc5cc(C(=O)Oc6ccccc6)c6cccnc6c5n4)c3)nc2c2ncccc12.
What is the InChIKey of phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate?
The InChIKey is TXMDWFMYHMOCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O4/c49-43(51-31-12-3-1-4-13-31)35-25-29-18-20-37(47-39(29)41-33(35)16-8-22-45-41)27-10-7-11-28(24-27)38-21-19-30-26-36(44(50)52-32-14-5-2-6-15-32)34-17-9-23-46-42(34)40(30)48-38/h1-26H.
What are the key properties of phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate?
phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate has a molecular weight of 674.72 g/mol, XLogP of 9.65, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 9-[3-(6-phenoxycarbonyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline-5-carboxylate is sourced from PubChem (CID 118448725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).