1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium

C18H16N2+2 — CID 123562585

IUPAC1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium
SMILESC[n+]1cccc2c3ccccc3c3ccc[n+](C)c3c21
InChIInChI=1S/C18H16N2/c1-19-11-5-9-15-13-7-3-4-8-14(13)16-10-6-12-20(2)18(16)17(15)19/h3-12H,1-2H3/q+2
InChIKeyNNBJEWUYMGNPKV-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.80
Rot. Bonds

About 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium

1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium (PubChem CID 123562585) has the molecular formula C18H16N2+2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium.

Molecular Properties

Compound Name1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium
PubChem CID123562585
Molecular FormulaC18H16N2+2
Molecular Weight260.34 g/mol
Exact Mass260.13
IUPAC Name1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium
SMILESC[n+]1cccc2c3ccccc3c3ccc[n+](C)c3c21
InChIInChI=1S/C18H16N2/c1-19-11-5-9-15-13-7-3-4-8-14(13)16-10-6-12-20(2)18(16)17(15)19/h3-12H,1-2H3/q+2
InChIKeyNNBJEWUYMGNPKV-UHFFFAOYSA-N
XLogP2.80
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 56595767
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2,2-dimethylpropane;triphenylene
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6,9-dimethyl-1-aza-6-azoniahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12(23),13,15(22),16,18,20-undecaene
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Frequently Asked Questions

What is the IUPAC name of 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium?
The IUPAC name of 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium (CID 123562585) is 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium.
What is the SMILES notation for 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium?
The canonical SMILES for 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium is C[n+]1cccc2c3ccccc3c3ccc[n+](C)c3c21.
What is the InChIKey of 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium?
The InChIKey is NNBJEWUYMGNPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2/c1-19-11-5-9-15-13-7-3-4-8-14(13)16-10-6-12-20(2)18(16)17(15)19/h3-12H,1-2H3/q+2.
What are the key properties of 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium?
1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium has a molecular weight of 260.34 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,12-dimethylbenzo[f][1,10]phenanthroline-1,12-diium is sourced from PubChem (CID 123562585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).