1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene

C23H20 — CID 12667294

IUPAC1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene
SMILESCc1cc(Cc2cc(C)c3cccccc2-3)c2cccccc1-2
InChIInChI=1S/C23H20/c1-16-13-18(22-11-7-3-5-9-20(16)22)15-19-14-17(2)21-10-6-4-8-12-23(19)21/h3-14H,15H2,1-2H3
InChIKeyAQMRFIPBJSQVAW-UHFFFAOYSA-N
MW296.41 g/mol
LogP6.10
Rot. Bonds2

About 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene

1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene (PubChem CID 12667294) has the molecular formula C23H20 and a molecular weight of 296.41 g/mol. Its IUPAC name is 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene.

Molecular Properties

Compound Name1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene
PubChem CID12667294
Molecular FormulaC23H20
Molecular Weight296.41 g/mol
Exact Mass296.16
IUPAC Name1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene
SMILESCc1cc(Cc2cc(C)c3cccccc2-3)c2cccccc1-2
InChIInChI=1S/C23H20/c1-16-13-18(22-11-7-3-5-9-20(16)22)15-19-14-17(2)21-10-6-4-8-12-23(19)21/h3-14H,15H2,1-2H3
InChIKeyAQMRFIPBJSQVAW-UHFFFAOYSA-N
XLogP6.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene?
The IUPAC name of 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene (CID 12667294) is 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene.
What is the SMILES notation for 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene?
The canonical SMILES for 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene is Cc1cc(Cc2cc(C)c3cccccc2-3)c2cccccc1-2.
What is the InChIKey of 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene?
The InChIKey is AQMRFIPBJSQVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20/c1-16-13-18(22-11-7-3-5-9-20(16)22)15-19-14-17(2)21-10-6-4-8-12-23(19)21/h3-14H,15H2,1-2H3.
What are the key properties of 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene?
1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene has a molecular weight of 296.41 g/mol, XLogP of 6.10, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3-methylazulen-1-yl)methyl]azulene is sourced from PubChem (CID 12667294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).