2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane

C57H52N8 — CID 160893139

IUPAC2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane
SMILESC.Cc1c(C)c2cccnc2c2ncccc12.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccnc2c1ccc1c(C)ccnc12.Cc1cnc2c(ccc3cc(C)cnc32)c1
InChIInChI=1S/4C14H12N2.CH4/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;1-9-5-11-3-4-12-6-10(2)8-16-14(12)13(11)15-7-9;1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13;/h4*3-8H,1-2H3;1H4
InChIKeySONOLLKGSAXSMM-UHFFFAOYSA-N
MW849.10 g/mol
LogP14.24
Rot. Bonds

About 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane

2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane (PubChem CID 160893139) has the molecular formula C57H52N8 and a molecular weight of 849.10 g/mol. Its IUPAC name is 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane.

Molecular Properties

Compound Name2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane
PubChem CID160893139
Molecular FormulaC57H52N8
Molecular Weight849.10 g/mol
Exact Mass848.43
IUPAC Name2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane
SMILESC.Cc1c(C)c2cccnc2c2ncccc12.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccnc2c1ccc1c(C)ccnc12.Cc1cnc2c(ccc3cc(C)cnc32)c1
InChIInChI=1S/4C14H12N2.CH4/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;1-9-5-11-3-4-12-6-10(2)8-16-14(12)13(11)15-7-9;1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13;/h4*3-8H,1-2H3;1H4
InChIKeySONOLLKGSAXSMM-UHFFFAOYSA-N
XLogP14.24
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.10
LogP ≤ 514.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline
CID 175546630
bis(2,3-dimethylimidazo[1,2-a]pyridine);ethane;2-methyl-1,10-phenanthroline;3-methyl-1,10-phenanthroline;4-methyl-1,10-phenanthroline;5-methyl-1,10-phenanthroline
CID 161472267
2,3,6-trimethylacridine;2,3,7-trimethyl-1,10-phenanthroline;2,3,8-trimethyl-1,10-phenanthroline;2,3,9-trimethyl-1,10-phenanthroline;2,7,8-trimethyl-1,10-phenanthroline;3,4,7-trimethyl-1,10-phenanthroline;3,4,8-trimethyl-1,10-phenanthroline
CID 158018927
ethane;4-methylphenanthridine;7-methylphenanthridine;8-methylphenanthridine;2-methyl-1,10-phenanthroline;3-methyl-1,10-phenanthroline;4-methyl-1,10-phenanthroline;5-methyl-1,10-phenanthroline
CID 161402197
9-(9-methyl-1,10-phenanthrolin-4-yl)-1,10-phenanthrolin-5-amine
CID 163429526
7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline
CID 138662447
ethane;3-methylbenzo[h][1,6]naphthyridine;4-methylbenzo[h][1,6]naphthyridine;5-methylbenzo[h][1,6]naphthyridine;7-methylbenzo[h][1,6]naphthyridine;8-methylbenzo[h][1,6]naphthyridine;9-methylbenzo[h][1,6]naphthyridine;2-methylbenzo[h]quinoline;3-methylbenzo[h]quinoline
CID 158740820
3,8-dimethyl-1,10-phenanthroline
CID 159392628
2-methyl-1,7-naphthyridine;3-methyl-1,7-naphthyridine;4-methyl-1,7-naphthyridine;5-methyl-1,7-naphthyridine;6-methyl-1,7-naphthyridine;8-methyl-1,7-naphthyridine
CID 159437852
dichloroiron;2-methyl-1,10-phenanthroline
CID 175695507
2,7-dimethylquinoline;3,7-dimethylquinoline;4,7-dimethylquinoline;5,8-dimethylquinoline;6,8-dimethylquinoline;2,6-dimethylquinoxaline;5,8-dimethylquinoxaline;6,7-dimethylquinoxaline
CID 159538435
bis(2,8,11,17,23,26-hexazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1,3(16),4(9),5,7,10(15),11,13,17,19(24),20,22,25(30),26,28-pentadecaene);ruthenium;hexakis(3,4,7,8-tetramethyl-1,10-phenanthroline)
CID 165088824

Frequently Asked Questions

What is the IUPAC name of 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane?
The IUPAC name of 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane (CID 160893139) is 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane.
What is the SMILES notation for 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane?
The canonical SMILES for 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane is C.Cc1c(C)c2cccnc2c2ncccc12.Cc1ccc2ccc3ccc(C)nc3c2n1.Cc1ccnc2c1ccc1c(C)ccnc12.Cc1cnc2c(ccc3cc(C)cnc32)c1.
What is the InChIKey of 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane?
The InChIKey is SONOLLKGSAXSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C14H12N2.CH4/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(11)15-9;1-9-10(2)12-6-4-8-16-14(12)13-11(9)5-3-7-15-13;1-9-5-11-3-4-12-6-10(2)8-16-14(12)13(11)15-7-9;1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13;/h4*3-8H,1-2H3;1H4.
What are the key properties of 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane?
2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane has a molecular weight of 849.10 g/mol, XLogP of 14.24, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-1,10-phenanthroline;3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline;5,6-dimethyl-1,10-phenanthroline;methane is sourced from PubChem (CID 160893139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).