3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)

C31H36N2 — CID 144787326

IUPAC3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)
SMILESC=C(C)/C=C(\C=C(C)C)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.C=CC.C=CC
InChIInChI=1S/C25H24N2.2C3H6/c1-18(2)11-22(12-19(3)4)25-14-23(20-7-5-9-26-16-20)13-24(15-25)21-8-6-10-27-17-21;2*1-3-2/h5-17H,1H2,2-4H3;2*3H,1H2,2H3/b22-11+;;
InChIKeySWRNYPMTTRVDME-QLVZFOIYSA-N
MW436.64 g/mol
LogP9.12
Rot. Bonds5

About 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)

3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene) (PubChem CID 144787326) has the molecular formula C31H36N2 and a molecular weight of 436.64 g/mol. Its IUPAC name is 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene).

Molecular Properties

Compound Name3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)
PubChem CID144787326
Molecular FormulaC31H36N2
Molecular Weight436.64 g/mol
Exact Mass436.29
IUPAC Name3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)
SMILESC=C(C)/C=C(\C=C(C)C)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.C=CC.C=CC
InChIInChI=1S/C25H24N2.2C3H6/c1-18(2)11-22(12-19(3)4)25-14-23(20-7-5-9-26-16-20)13-24(15-25)21-8-6-10-27-17-21;2*1-3-2/h5-17H,1H2,2-4H3;2*3H,1H2,2H3/b22-11+;;
InChIKeySWRNYPMTTRVDME-QLVZFOIYSA-N
XLogP9.12
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)?
The IUPAC name of 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene) (CID 144787326) is 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene).
What is the SMILES notation for 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)?
The canonical SMILES for 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene) is C=C(C)/C=C(\C=C(C)C)c1cc(-c2cccnc2)cc(-c2cccnc2)c1.C=CC.C=CC.
What is the InChIKey of 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)?
The InChIKey is SWRNYPMTTRVDME-QLVZFOIYSA-N. The full InChI is InChI=1S/C25H24N2.2C3H6/c1-18(2)11-22(12-19(3)4)25-14-23(20-7-5-9-26-16-20)13-24(15-25)21-8-6-10-27-17-21;2*1-3-2/h5-17H,1H2,2-4H3;2*3H,1H2,2H3/b22-11+;;.
What are the key properties of 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene)?
3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene) has a molecular weight of 436.64 g/mol, XLogP of 9.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]-5-pyridin-3-ylphenyl]pyridine;bis(prop-1-ene) is sourced from PubChem (CID 144787326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).