3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine

C40H33N3 — CID 144799078

IUPAC3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine
SMILESC=C/C(=C\C=C/C)c1cc(-c2cccnc2)cc(-c2cccc(-c3cc(C4=CNCC=C4)cc(-c4cccnc4)c3)c2)c1
InChIInChI=1S/C40H33N3/c1-3-5-10-29(4-2)35-20-36(22-38(21-35)32-13-7-16-41-26-32)30-11-6-12-31(19-30)37-23-39(33-14-8-17-42-27-33)25-40(24-37)34-15-9-18-43-28-34/h3-17,19-28,43H,2,18H2,1H3/b5-3-,29-10+
InChIKeyRUXKRKAQGIWHNN-LDAWIAGYSA-N
MW555.73 g/mol
LogP9.79
Rot. Bonds8

About 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine

3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine (PubChem CID 144799078) has the molecular formula C40H33N3 and a molecular weight of 555.73 g/mol. Its IUPAC name is 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine
PubChem CID144799078
Molecular FormulaC40H33N3
Molecular Weight555.73 g/mol
Exact Mass555.27
IUPAC Name3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine
SMILESC=C/C(=C\C=C/C)c1cc(-c2cccnc2)cc(-c2cccc(-c3cc(C4=CNCC=C4)cc(-c4cccnc4)c3)c2)c1
InChIInChI=1S/C40H33N3/c1-3-5-10-29(4-2)35-20-36(22-38(21-35)32-13-7-16-41-26-32)30-11-6-12-31(19-30)37-23-39(33-14-8-17-42-27-33)25-40(24-37)34-15-9-18-43-28-34/h3-17,19-28,43H,2,18H2,1H3/b5-3-,29-10+
InChIKeyRUXKRKAQGIWHNN-LDAWIAGYSA-N
XLogP9.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.73
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine?
The IUPAC name of 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine (CID 144799078) is 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine is C=C/C(=C\C=C/C)c1cc(-c2cccnc2)cc(-c2cccc(-c3cc(C4=CNCC=C4)cc(-c4cccnc4)c3)c2)c1.
What is the InChIKey of 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine?
The InChIKey is RUXKRKAQGIWHNN-LDAWIAGYSA-N. The full InChI is InChI=1S/C40H33N3/c1-3-5-10-29(4-2)35-20-36(22-38(21-35)32-13-7-16-41-26-32)30-11-6-12-31(19-30)37-23-39(33-14-8-17-42-27-33)25-40(24-37)34-15-9-18-43-28-34/h3-17,19-28,43H,2,18H2,1H3/b5-3-,29-10+.
What are the key properties of 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine?
3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine has a molecular weight of 555.73 g/mol, XLogP of 9.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-pyridin-3-ylphenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 144799078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).