1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane

C61H46 — CID 162138602

IUPAC1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane
SMILESC.c1ccc2cc(-c3cc4cccccc-4c3)cc-2cc1.c1ccc2cc(-c3ccccc4cccc3-4)cc-2cc1.c1ccc2ccc(-c3ccc4cccccc3-4)c-2cc1
InChIInChI=1S/3C20H14.CH4/c1-3-7-15-11-13-19(17(15)9-5-1)20-14-12-16-8-4-2-6-10-18(16)20;1-3-7-15-11-19(12-16(15)8-4-1)20-13-17-9-5-2-6-10-18(17)14-20;1-2-8-16-13-18(14-17(16)9-3-1)20-11-5-4-7-15-10-6-12-19(15)20;/h3*1-14H;1H4
InChIKeyZJPZDFDPIYVQKF-UHFFFAOYSA-N
MW779.04 g/mol
LogP17.33
Rot. Bonds3

About 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane

1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane (PubChem CID 162138602) has the molecular formula C61H46 and a molecular weight of 779.04 g/mol. Its IUPAC name is 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane.

Molecular Properties

Compound Name1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane
PubChem CID162138602
Molecular FormulaC61H46
Molecular Weight779.04 g/mol
Exact Mass778.36
IUPAC Name1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane
SMILESC.c1ccc2cc(-c3cc4cccccc-4c3)cc-2cc1.c1ccc2cc(-c3ccccc4cccc3-4)cc-2cc1.c1ccc2ccc(-c3ccc4cccccc3-4)c-2cc1
InChIInChI=1S/3C20H14.CH4/c1-3-7-15-11-13-19(17(15)9-5-1)20-14-12-16-8-4-2-6-10-18(16)20;1-3-7-15-11-19(12-16(15)8-4-1)20-13-17-9-5-2-6-10-18(17)14-20;1-2-8-16-13-18(14-17(16)9-3-1)20-11-5-4-7-15-10-6-12-19(15)20;/h3*1-14H;1H4
InChIKeyZJPZDFDPIYVQKF-UHFFFAOYSA-N
XLogP17.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.04
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane?
The IUPAC name of 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane (CID 162138602) is 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane.
What is the SMILES notation for 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane?
The canonical SMILES for 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane is C.c1ccc2cc(-c3cc4cccccc-4c3)cc-2cc1.c1ccc2cc(-c3ccccc4cccc3-4)cc-2cc1.c1ccc2ccc(-c3ccc4cccccc3-4)c-2cc1.
What is the InChIKey of 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane?
The InChIKey is ZJPZDFDPIYVQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H14.CH4/c1-3-7-15-11-13-19(17(15)9-5-1)20-14-12-16-8-4-2-6-10-18(16)20;1-3-7-15-11-19(12-16(15)8-4-1)20-13-17-9-5-2-6-10-18(17)14-20;1-2-8-16-13-18(14-17(16)9-3-1)20-11-5-4-7-15-10-6-12-19(15)20;/h3*1-14H;1H4.
What are the key properties of 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane?
1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane has a molecular weight of 779.04 g/mol, XLogP of 17.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azulen-1-ylazulene;2-azulen-2-ylazulene;2-azulen-4-ylazulene;methane is sourced from PubChem (CID 162138602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).