3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene

C30H34 — CID 633841

IUPAC3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene
SMILESCc1cc(-c2cc(C)c3cc(C(C)C)ccc(C)c2-3)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C30H34/c1-17(2)23-11-9-19(5)29-25(15-23)21(7)13-27(29)28-14-22(8)26-16-24(18(3)4)12-10-20(6)30(26)28/h9-18H,1-8H3
InChIKeyLTZKCSOVQXLBIG-UHFFFAOYSA-N
MW394.60 g/mol
LogP9.04
Rot. Bonds3

About 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene

3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene (PubChem CID 633841) has the molecular formula C30H34 and a molecular weight of 394.60 g/mol. Its IUPAC name is 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene.

Molecular Properties

Compound Name3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene
PubChem CID633841
Molecular FormulaC30H34
Molecular Weight394.60 g/mol
Exact Mass394.27
IUPAC Name3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene
SMILESCc1cc(-c2cc(C)c3cc(C(C)C)ccc(C)c2-3)c2c(C)ccc(C(C)C)cc1-2
InChIInChI=1S/C30H34/c1-17(2)23-11-9-19(5)29-25(15-23)21(7)13-27(29)28-14-22(8)26-16-24(18(3)4)12-10-20(6)30(26)28/h9-18H,1-8H3
InChIKeyLTZKCSOVQXLBIG-UHFFFAOYSA-N
XLogP9.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene?
The IUPAC name of 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene (CID 633841) is 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene.
What is the SMILES notation for 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene?
The canonical SMILES for 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene is Cc1cc(-c2cc(C)c3cc(C(C)C)ccc(C)c2-3)c2c(C)ccc(C(C)C)cc1-2.
What is the InChIKey of 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene?
The InChIKey is LTZKCSOVQXLBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34/c1-17(2)23-11-9-19(5)29-25(15-23)21(7)13-27(29)28-14-22(8)26-16-24(18(3)4)12-10-20(6)30(26)28/h9-18H,1-8H3.
What are the key properties of 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene?
3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene has a molecular weight of 394.60 g/mol, XLogP of 9.04, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,8-dimethyl-5-propan-2-ylazulen-1-yl)-1,4-dimethyl-7-propan-2-ylazulene is sourced from PubChem (CID 633841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).