bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole

C22H27N3 — CID 160999980

IUPACbis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole
SMILESC1=CCC=C1.C1=CCC=C1.C1=CCN=C1.C1=CCN=C1.C1=CN=CC1
InChIInChI=1S/2C5H6.3C4H5N/c5*1-2-4-5-3-1/h2*1-4H,5H2;1,3-4H,2H2;2*1-3H,4H2
InChIKeyTVSXMSIHTCLPPG-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.23
Rot. Bonds

About bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole

bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole (PubChem CID 160999980) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole
PubChem CID160999980
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Namebis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole
SMILESC1=CCC=C1.C1=CCC=C1.C1=CCN=C1.C1=CCN=C1.C1=CN=CC1
InChIInChI=1S/2C5H6.3C4H5N/c5*1-2-4-5-3-1/h2*1-4H,5H2;1,3-4H,2H2;2*1-3H,4H2
InChIKeyTVSXMSIHTCLPPG-UHFFFAOYSA-N
XLogP5.23
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole (CID 160999980) is bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole.
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole is C1=CCC=C1.C1=CCC=C1.C1=CCN=C1.C1=CCN=C1.C1=CN=CC1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole?
The InChIKey is TVSXMSIHTCLPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6.3C4H5N/c5*1-2-4-5-3-1/h2*1-4H,5H2;1,3-4H,2H2;2*1-3H,4H2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole?
bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole has a molecular weight of 333.48 g/mol, XLogP of 5.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(2H-pyrrole);3H-pyrrole is sourced from PubChem (CID 160999980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).