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

C34H26N4 — CID 102191847

IUPAC5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline
SMILESCc1ccc2cc(-c3ccc(-c4cc5ccc(C)nc5c5nc(C)ccc45)cc3)c3ccc(C)nc3c2n1
InChIInChI=1S/C34H26N4/c1-19-5-9-25-17-29(27-15-7-21(3)37-33(27)31(25)35-19)23-11-13-24(14-12-23)30-18-26-10-6-20(2)36-32(26)34-28(30)16-8-22(4)38-34/h5-18H,1-4H3
InChIKeyMIHPYKYVQWNAFC-UHFFFAOYSA-N
MW490.61 g/mol
LogP8.45
Rot. Bonds2

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

5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline (PubChem CID 102191847) has the molecular formula C34H26N4 and a molecular weight of 490.61 g/mol. Its IUPAC name is 5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline
PubChem CID102191847
Molecular FormulaC34H26N4
Molecular Weight490.61 g/mol
Exact Mass490.22
IUPAC Name5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline
SMILESCc1ccc2cc(-c3ccc(-c4cc5ccc(C)nc5c5nc(C)ccc45)cc3)c3ccc(C)nc3c2n1
InChIInChI=1S/C34H26N4/c1-19-5-9-25-17-29(27-15-7-21(3)37-33(27)31(25)35-19)23-11-13-24(14-12-23)30-18-26-10-6-20(2)36-32(26)34-28(30)16-8-22(4)38-34/h5-18H,1-4H3
InChIKeyMIHPYKYVQWNAFC-UHFFFAOYSA-N
XLogP8.45
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline?
The IUPAC name of 5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline (CID 102191847) is 5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline.
What is the SMILES notation for 5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline?
The canonical SMILES for 5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline is Cc1ccc2cc(-c3ccc(-c4cc5ccc(C)nc5c5nc(C)ccc45)cc3)c3ccc(C)nc3c2n1.
What is the InChIKey of 5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline?
The InChIKey is MIHPYKYVQWNAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N4/c1-19-5-9-25-17-29(27-15-7-21(3)37-33(27)31(25)35-19)23-11-13-24(14-12-23)30-18-26-10-6-20(2)36-32(26)34-28(30)16-8-22(4)38-34/h5-18H,1-4H3.
What are the key properties of 5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline?
5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline has a molecular weight of 490.61 g/mol, XLogP of 8.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,9-dimethyl-1,10-phenanthrolin-5-yl)phenyl]-2,9-dimethyl-1,10-phenanthroline is sourced from PubChem (CID 102191847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).