6-decyl-2-(6-decylazulen-2-yl)azulene

C40H54 — CID 177425014

IUPAC6-decyl-2-(6-decylazulen-2-yl)azulene
SMILESCCCCCCCCCCc1ccc2cc(-c3cc4ccc(CCCCCCCCCC)ccc-4c3)cc-2cc1
InChIInChI=1S/C40H54/c1-3-5-7-9-11-13-15-17-19-33-21-25-35-29-39(30-36(35)26-22-33)40-31-37-27-23-34(24-28-38(37)32-40)20-18-16-14-12-10-8-6-4-2/h21-32H,3-20H2,1-2H3
InChIKeyVFBYLAUHMVICNK-UHFFFAOYSA-N
MW534.87 g/mol
LogP12.93
Rot. Bonds19

About 6-decyl-2-(6-decylazulen-2-yl)azulene

6-decyl-2-(6-decylazulen-2-yl)azulene (PubChem CID 177425014) has the molecular formula C40H54 and a molecular weight of 534.87 g/mol. Its IUPAC name is 6-decyl-2-(6-decylazulen-2-yl)azulene.

Molecular Properties

Compound Name6-decyl-2-(6-decylazulen-2-yl)azulene
PubChem CID177425014
Molecular FormulaC40H54
Molecular Weight534.87 g/mol
Exact Mass534.42
IUPAC Name6-decyl-2-(6-decylazulen-2-yl)azulene
SMILESCCCCCCCCCCc1ccc2cc(-c3cc4ccc(CCCCCCCCCC)ccc-4c3)cc-2cc1
InChIInChI=1S/C40H54/c1-3-5-7-9-11-13-15-17-19-33-21-25-35-29-39(30-36(35)26-22-33)40-31-37-27-23-34(24-28-38(37)32-40)20-18-16-14-12-10-8-6-4-2/h21-32H,3-20H2,1-2H3
InChIKeyVFBYLAUHMVICNK-UHFFFAOYSA-N
XLogP12.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.87
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-decyl-2-(6-decylazulen-2-yl)azulene?
The IUPAC name of 6-decyl-2-(6-decylazulen-2-yl)azulene (CID 177425014) is 6-decyl-2-(6-decylazulen-2-yl)azulene.
What is the SMILES notation for 6-decyl-2-(6-decylazulen-2-yl)azulene?
The canonical SMILES for 6-decyl-2-(6-decylazulen-2-yl)azulene is CCCCCCCCCCc1ccc2cc(-c3cc4ccc(CCCCCCCCCC)ccc-4c3)cc-2cc1.
What is the InChIKey of 6-decyl-2-(6-decylazulen-2-yl)azulene?
The InChIKey is VFBYLAUHMVICNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54/c1-3-5-7-9-11-13-15-17-19-33-21-25-35-29-39(30-36(35)26-22-33)40-31-37-27-23-34(24-28-38(37)32-40)20-18-16-14-12-10-8-6-4-2/h21-32H,3-20H2,1-2H3.
What are the key properties of 6-decyl-2-(6-decylazulen-2-yl)azulene?
6-decyl-2-(6-decylazulen-2-yl)azulene has a molecular weight of 534.87 g/mol, XLogP of 12.93, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-decyl-2-(6-decylazulen-2-yl)azulene is sourced from PubChem (CID 177425014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).