5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline

C34H24N2 — CID 20596675

IUPAC5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline
SMILESCc1c(C)c2ccc(-c3cccc4ccccc34)nc2c2nc(-c3cccc4ccccc34)ccc12
InChIInChI=1S/C34H24N2/c1-21-22(2)26-18-20-32(30-16-8-12-24-10-4-6-14-28(24)30)36-34(26)33-25(21)17-19-31(35-33)29-15-7-11-23-9-3-5-13-27(23)29/h3-20H,1-2H3
InChIKeyXLHGLQWBFXKBPF-UHFFFAOYSA-N
MW460.58 g/mol
LogP9.04
Rot. Bonds2

About 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline

5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline (PubChem CID 20596675) has the molecular formula C34H24N2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline.

Molecular Properties

Compound Name5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline
PubChem CID20596675
Molecular FormulaC34H24N2
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline
SMILESCc1c(C)c2ccc(-c3cccc4ccccc34)nc2c2nc(-c3cccc4ccccc34)ccc12
InChIInChI=1S/C34H24N2/c1-21-22(2)26-18-20-32(30-16-8-12-24-10-4-6-14-28(24)30)36-34(26)33-25(21)17-19-31(35-33)29-15-7-11-23-9-3-5-13-27(23)29/h3-20H,1-2H3
InChIKeyXLHGLQWBFXKBPF-UHFFFAOYSA-N
XLogP9.04
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline?
The IUPAC name of 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline (CID 20596675) is 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline.
What is the SMILES notation for 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline?
The canonical SMILES for 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline is Cc1c(C)c2ccc(-c3cccc4ccccc34)nc2c2nc(-c3cccc4ccccc34)ccc12.
What is the InChIKey of 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline?
The InChIKey is XLHGLQWBFXKBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2/c1-21-22(2)26-18-20-32(30-16-8-12-24-10-4-6-14-28(24)30)36-34(26)33-25(21)17-19-31(35-33)29-15-7-11-23-9-3-5-13-27(23)29/h3-20H,1-2H3.
What are the key properties of 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline?
5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline has a molecular weight of 460.58 g/mol, XLogP of 9.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-2,9-dinaphthalen-1-yl-1,10-phenanthroline is sourced from PubChem (CID 20596675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).