1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene

C29H24 — CID 86077952

IUPAC1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene
SMILESCc1cccc2cccc(C#CCCCC#Cc3cccc4cccc(C)c34)c12
InChIInChI=1S/C29H24/c1-22-12-8-16-26-20-10-18-24(28(22)26)14-6-4-3-5-7-15-25-19-11-21-27-17-9-13-23(2)29(25)27/h8-13,16-21H,3-5H2,1-2H3
InChIKeyFBRHZBXYTKZWTA-UHFFFAOYSA-N
MW372.51 g/mol
LogP7.18
Rot. Bonds2

About 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene

1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene (PubChem CID 86077952) has the molecular formula C29H24 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene.

Molecular Properties

Compound Name1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene
PubChem CID86077952
Molecular FormulaC29H24
Molecular Weight372.51 g/mol
Exact Mass372.19
IUPAC Name1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene
SMILESCc1cccc2cccc(C#CCCCC#Cc3cccc4cccc(C)c34)c12
InChIInChI=1S/C29H24/c1-22-12-8-16-26-20-10-18-24(28(22)26)14-6-4-3-5-7-15-25-19-11-21-27-17-9-13-23(2)29(25)27/h8-13,16-21H,3-5H2,1-2H3
InChIKeyFBRHZBXYTKZWTA-UHFFFAOYSA-N
XLogP7.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene?
The IUPAC name of 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene (CID 86077952) is 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene.
What is the SMILES notation for 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene?
The canonical SMILES for 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene is Cc1cccc2cccc(C#CCCCC#Cc3cccc4cccc(C)c34)c12.
What is the InChIKey of 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene?
The InChIKey is FBRHZBXYTKZWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24/c1-22-12-8-16-26-20-10-18-24(28(22)26)14-6-4-3-5-7-15-25-19-11-21-27-17-9-13-23(2)29(25)27/h8-13,16-21H,3-5H2,1-2H3.
What are the key properties of 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene?
1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene has a molecular weight of 372.51 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[7-(8-methylnaphthalen-1-yl)hepta-1,6-diynyl]naphthalene is sourced from PubChem (CID 86077952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).