2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline

C44H30N4O2 — CID 59736453

IUPAC2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4ccc(Oc5ccccc5)nc4c3n2)c(C)cc1-c1ccc2ccc3ccc(Oc4ccccc4)nc3c2n1
InChIInChI=1S/C44H30N4O2/c1-27-25-36(38-22-18-30-14-16-32-20-24-40(48-44(32)42(30)46-38)50-34-11-7-4-8-12-34)28(2)26-35(27)37-21-17-29-13-15-31-19-23-39(47-43(31)41(29)45-37)49-33-9-5-3-6-10-33/h3-26H,1-2H3
InChIKeyMNYOBNANXBPIGN-UHFFFAOYSA-N
MW646.75 g/mol
LogP11.41
Rot. Bonds6

About 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline

2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline (PubChem CID 59736453) has the molecular formula C44H30N4O2 and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline.

Molecular Properties

Compound Name2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline
PubChem CID59736453
Molecular FormulaC44H30N4O2
Molecular Weight646.75 g/mol
Exact Mass646.24
IUPAC Name2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4ccc(Oc5ccccc5)nc4c3n2)c(C)cc1-c1ccc2ccc3ccc(Oc4ccccc4)nc3c2n1
InChIInChI=1S/C44H30N4O2/c1-27-25-36(38-22-18-30-14-16-32-20-24-40(48-44(32)42(30)46-38)50-34-11-7-4-8-12-34)28(2)26-35(27)37-21-17-29-13-15-31-19-23-39(47-43(31)41(29)45-37)49-33-9-5-3-6-10-33/h3-26H,1-2H3
InChIKeyMNYOBNANXBPIGN-UHFFFAOYSA-N
XLogP11.41
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline?
The IUPAC name of 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline (CID 59736453) is 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline.
What is the SMILES notation for 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline?
The canonical SMILES for 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline is Cc1cc(-c2ccc3ccc4ccc(Oc5ccccc5)nc4c3n2)c(C)cc1-c1ccc2ccc3ccc(Oc4ccccc4)nc3c2n1.
What is the InChIKey of 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline?
The InChIKey is MNYOBNANXBPIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O2/c1-27-25-36(38-22-18-30-14-16-32-20-24-40(48-44(32)42(30)46-38)50-34-11-7-4-8-12-34)28(2)26-35(27)37-21-17-29-13-15-31-19-23-39(47-43(31)41(29)45-37)49-33-9-5-3-6-10-33/h3-26H,1-2H3.
What are the key properties of 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline?
2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline has a molecular weight of 646.75 g/mol, XLogP of 11.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-4-(9-phenoxy-1,10-phenanthrolin-2-yl)phenyl]-9-phenoxy-1,10-phenanthroline is sourced from PubChem (CID 59736453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).