3-methylfluoranthene;3-methyl-1,7-phenanthroline

C30H22N2 — CID 175072403

IUPAC3-methylfluoranthene;3-methyl-1,7-phenanthroline
SMILESCc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1cnc2c(ccc3ncccc32)c1
InChIInChI=1S/C17H12.C13H10N2/c1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;1-9-7-10-4-5-12-11(3-2-6-14-12)13(10)15-8-9/h2-10H,1H3;2-8H,1H3
InChIKeyWTRKPHLKTOZOBA-UHFFFAOYSA-N
MW410.52 g/mol
LogP7.89
Rot. Bonds

About 3-methylfluoranthene;3-methyl-1,7-phenanthroline

3-methylfluoranthene;3-methyl-1,7-phenanthroline (PubChem CID 175072403) has the molecular formula C30H22N2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-methylfluoranthene;3-methyl-1,7-phenanthroline.

Molecular Properties

Compound Name3-methylfluoranthene;3-methyl-1,7-phenanthroline
PubChem CID175072403
Molecular FormulaC30H22N2
Molecular Weight410.52 g/mol
Exact Mass410.18
IUPAC Name3-methylfluoranthene;3-methyl-1,7-phenanthroline
SMILESCc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1cnc2c(ccc3ncccc32)c1
InChIInChI=1S/C17H12.C13H10N2/c1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;1-9-7-10-4-5-12-11(3-2-6-14-12)13(10)15-8-9/h2-10H,1H3;2-8H,1H3
InChIKeyWTRKPHLKTOZOBA-UHFFFAOYSA-N
XLogP7.89
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 57.89
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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Related Compounds

15-methyl-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
CID 139667404
3,8-dimethyl-1,10-phenanthroline
CID 159392628
3,8-dimethyl-1,10-phenanthroline;4,7-dimethyl-1,10-phenanthroline
CID 175546630
3-methyl-1,7-phenanthrolin-2-amine
CID 63231728
7-iodo-3-methylbenzo[h]quinoline
CID 142438987
methanol;1,7-phenanthroline
CID 174496893
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
6-methylisoquinoline;5-methylquinoline
CID 154664232
15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
CID 140872789
1,7-phenanthroline;dihydrochloride
CID 174688507
1,7-phenanthroline;vanadium
CID 174318955
3-methyl-N-propyl-1,7-phenanthrolin-2-amine
CID 63231772

Frequently Asked Questions

What is the IUPAC name of 3-methylfluoranthene;3-methyl-1,7-phenanthroline?
The IUPAC name of 3-methylfluoranthene;3-methyl-1,7-phenanthroline (CID 175072403) is 3-methylfluoranthene;3-methyl-1,7-phenanthroline.
What is the SMILES notation for 3-methylfluoranthene;3-methyl-1,7-phenanthroline?
The canonical SMILES for 3-methylfluoranthene;3-methyl-1,7-phenanthroline is Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1cnc2c(ccc3ncccc32)c1.
What is the InChIKey of 3-methylfluoranthene;3-methyl-1,7-phenanthroline?
The InChIKey is WTRKPHLKTOZOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12.C13H10N2/c1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;1-9-7-10-4-5-12-11(3-2-6-14-12)13(10)15-8-9/h2-10H,1H3;2-8H,1H3.
What are the key properties of 3-methylfluoranthene;3-methyl-1,7-phenanthroline?
3-methylfluoranthene;3-methyl-1,7-phenanthroline has a molecular weight of 410.52 g/mol, XLogP of 7.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylfluoranthene;3-methyl-1,7-phenanthroline is sourced from PubChem (CID 175072403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).