ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten

C42H54N5W- — CID 158155446

IUPACethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten
SMILESCC.CC.CC.Cc1nccc2ccccc12.Cc1nccc2ccncc12.Cc1nccc2cnccc12.[H]/[C-]=C(\C)C(C)=C(C)C=[W]
InChIInChI=1S/C10H9N.2C9H8N2.C8H11.3C2H6.W/c1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-9-3-4-10-6-8(9)2-5-11-7;1-7-9-6-10-4-2-8(9)3-5-11-7;1-6(2)8(5)7(3)4;3*1-2;/h2-7H,1H3;2*2-6H,1H3;1,3H,2,4-5H3;3*1-2H3;/q;;;-1;;;;
InChIKeySEHJDFITXQXZAG-UHFFFAOYSA-N
MW812.77 g/mol
LogP11.55
Rot. Bonds2

About ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten

ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten (PubChem CID 158155446) has the molecular formula C42H54N5W- and a molecular weight of 812.77 g/mol. Its IUPAC name is ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten.

Molecular Properties

Compound Nameethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten
PubChem CID158155446
Molecular FormulaC42H54N5W-
Molecular Weight812.77 g/mol
Exact Mass812.39
IUPAC Nameethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten
SMILESCC.CC.CC.Cc1nccc2ccccc12.Cc1nccc2ccncc12.Cc1nccc2cnccc12.[H]/[C-]=C(\C)C(C)=C(C)C=[W]
InChIInChI=1S/C10H9N.2C9H8N2.C8H11.3C2H6.W/c1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-9-3-4-10-6-8(9)2-5-11-7;1-7-9-6-10-4-2-8(9)3-5-11-7;1-6(2)8(5)7(3)4;3*1-2;/h2-7H,1H3;2*2-6H,1H3;1,3H,2,4-5H3;3*1-2H3;/q;;;-1;;;;
InChIKeySEHJDFITXQXZAG-UHFFFAOYSA-N
XLogP11.55
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.77
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten with MolForge

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Launch Full Analysis

Related Compounds

formic acid;1-methylisoquinoline
CID 175196109
N,1-dimethylisoquinolin-5-amine;N-methylisoquinolin-5-amine
CID 156839455
ethane;1-methylisoquinoline;4-methylisoquinoline;5-methylisoquinoline;8-methylisoquinoline;3-methylquinoline;4-methylquinoline;5-methylquinoline
CID 158608912
ethane;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;4-methyl-1,8-naphthyridine;4-methyl-2,6-naphthyridine;4-methyl-2,7-naphthyridine;5-methyl-1,6-naphthyridine;5-methyl-1,7-naphthyridine;8-methyl-1,6-naphthyridine;8-methyl-1,7-naphthyridine
CID 158920614
ethane;isoquinoline;hydroiodide
CID 153349858
ethane;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;3-methyl-1,5-naphthyridine;3-methyl-1,6-naphthyridine;3-methyl-1,7-naphthyridine;3-methyl-1,8-naphthyridine;5-methyl-1,6-naphthyridine;8-methyl-1,7-naphthyridine;4-methylquinazoline
CID 158792411
1-methylisoquinoline;4-methylisoquinoline;5-methylisoquinoline;8-methylisoquinoline;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline;8-methylquinoline
CID 159034817
benzo[f]isoquinoline;N-butylbutan-1-amine
CID 69134748
2,6-naphthyridin-4-ylmethanol
CID 84651029
acetic acid;isoquinoline
CID 66713221
5-(5-bromopent-2-en-2-yl)isoquinoline
CID 79592001
isoquinolin-8-ol
CID 135441711

Frequently Asked Questions

What is the IUPAC name of ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten?
The IUPAC name of ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten (CID 158155446) is ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten.
What is the SMILES notation for ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten?
The canonical SMILES for ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten is CC.CC.CC.Cc1nccc2ccccc12.Cc1nccc2ccncc12.Cc1nccc2cnccc12.[H]/[C-]=C(\C)C(C)=C(C)C=[W].
What is the InChIKey of ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten?
The InChIKey is SEHJDFITXQXZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N.2C9H8N2.C8H11.3C2H6.W/c1-8-10-5-3-2-4-9(10)6-7-11-8;1-7-9-3-4-10-6-8(9)2-5-11-7;1-7-9-6-10-4-2-8(9)3-5-11-7;1-6(2)8(5)7(3)4;3*1-2;/h2-7H,1H3;2*2-6H,1H3;1,3H,2,4-5H3;3*1-2H3;/q;;;-1;;;;.
What are the key properties of ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten?
ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten has a molecular weight of 812.77 g/mol, XLogP of 11.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylisoquinoline;1-methyl-2,6-naphthyridine;1-methyl-2,7-naphthyridine;2,3,4-trimethylpenta-2,4-dienylidenetungsten is sourced from PubChem (CID 158155446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).