bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)

C33H48N2 — CID 160535013

IUPACbis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)
SMILESCC1=CC=C(C)C1.CC1=CCC(C)=C1.CC1=CCC(C)=C1.Cc1ccn(C)c1.Cc1ccn(C)c1
InChIInChI=1S/3C7H10.2C6H9N/c5*1-6-3-4-7(2)5-6/h2*3,5H,4H2,1-2H3;3-4H,5H2,1-2H3;2*3-5H,1-2H3
InChIKeyQWARUWVOQQBVQO-UHFFFAOYSA-N
MW472.76 g/mol
LogP9.52
Rot. Bonds

About bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)

bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole) (PubChem CID 160535013) has the molecular formula C33H48N2 and a molecular weight of 472.76 g/mol. Its IUPAC name is bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole).

Molecular Properties

Compound Namebis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)
PubChem CID160535013
Molecular FormulaC33H48N2
Molecular Weight472.76 g/mol
Exact Mass472.38
IUPAC Namebis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)
SMILESCC1=CC=C(C)C1.CC1=CCC(C)=C1.CC1=CCC(C)=C1.Cc1ccn(C)c1.Cc1ccn(C)c1
InChIInChI=1S/3C7H10.2C6H9N/c5*1-6-3-4-7(2)5-6/h2*3,5H,4H2,1-2H3;3-4H,5H2,1-2H3;2*3-5H,1-2H3
InChIKeyQWARUWVOQQBVQO-UHFFFAOYSA-N
XLogP9.52
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)?
The IUPAC name of bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole) (CID 160535013) is bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole).
What is the SMILES notation for bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)?
The canonical SMILES for bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole) is CC1=CC=C(C)C1.CC1=CCC(C)=C1.CC1=CCC(C)=C1.Cc1ccn(C)c1.Cc1ccn(C)c1.
What is the InChIKey of bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)?
The InChIKey is QWARUWVOQQBVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H10.2C6H9N/c5*1-6-3-4-7(2)5-6/h2*3,5H,4H2,1-2H3;3-4H,5H2,1-2H3;2*3-5H,1-2H3.
What are the key properties of bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole)?
bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole) has a molecular weight of 472.76 g/mol, XLogP of 9.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dimethylcyclopenta-1,3-diene);1,4-dimethylcyclopenta-1,3-diene;bis(1,3-dimethylpyrrole) is sourced from PubChem (CID 160535013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).