2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline

C30H26N4 — CID 102368622

IUPAC2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline
SMILESCc1ccc2ccc3ccc(CCCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1
InChIInChI=1S/C30H26N4/c1-19-7-9-21-11-13-23-15-17-25(33-29(23)27(21)31-19)5-3-4-6-26-18-16-24-14-12-22-10-8-20(2)32-28(22)30(24)34-26/h7-18H,3-6H2,1-2H3
InChIKeyJTRWBUWXOFTGLP-UHFFFAOYSA-N
MW442.57 g/mol
LogP7.06
Rot. Bonds5

About 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline

2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline (PubChem CID 102368622) has the molecular formula C30H26N4 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline
PubChem CID102368622
Molecular FormulaC30H26N4
Molecular Weight442.57 g/mol
Exact Mass442.22
IUPAC Name2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline
SMILESCc1ccc2ccc3ccc(CCCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1
InChIInChI=1S/C30H26N4/c1-19-7-9-21-11-13-23-15-17-25(33-29(23)27(21)31-19)5-3-4-6-26-18-16-24-14-12-22-10-8-20(2)32-28(22)30(24)34-26/h7-18H,3-6H2,1-2H3
InChIKeyJTRWBUWXOFTGLP-UHFFFAOYSA-N
XLogP7.06
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-1,10-phenanthroline
CID 150280165
cyclohexa-2,5-diene-1,4-dione;2,9-dimethyl-1,10-phenanthroline
CID 22717418
2-methyl-6-nonylpyridine
CID 165359246
2-methyl-6-tridecylpyridine
CID 572285
4-(6-methyl-2-pyridinyl)butan-1-ol
CID 20689309
2-methylbenzo[b][1,10]phenanthroline
CID 11615688
2-hex-5-ynylquinolin-8-ol
CID 87555229
2-methyl-9-[4-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline
CID 59010507
copper;2,9-dimethyl-1,10-phenanthroline;bis(triphenylphosphanium)
CID 59698451
2,8-dimethyl-1,7-naphthyridine
CID 118895197
CID 66916636
CID 66916636
CID 6371660
CID 6371660

Frequently Asked Questions

What is the IUPAC name of 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline?
The IUPAC name of 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline (CID 102368622) is 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline.
What is the SMILES notation for 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline?
The canonical SMILES for 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline is Cc1ccc2ccc3ccc(CCCCc4ccc5ccc6ccc(C)nc6c5n4)nc3c2n1.
What is the InChIKey of 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline?
The InChIKey is JTRWBUWXOFTGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4/c1-19-7-9-21-11-13-23-15-17-25(33-29(23)27(21)31-19)5-3-4-6-26-18-16-24-14-12-22-10-8-20(2)32-28(22)30(24)34-26/h7-18H,3-6H2,1-2H3.
What are the key properties of 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline?
2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline has a molecular weight of 442.57 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)butyl]-1,10-phenanthroline is sourced from PubChem (CID 102368622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).