5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine

C28H31ClN2 — CID 70822382

About 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine

5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine (PubChem CID 70822382) has the molecular formula C28H31ClN2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine.

Molecular Properties

• Compound Name: 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine
• PubChem CID: 70822382
• Molecular Formula: C28H31ClN2
• Molecular Weight: 431.02 g/mol
• Exact Mass: 430.22
• IUPAC Name: 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine
• SMILES: ClC1=CC(C2C=CC=C(C3=CN=CCC3)C2)=CC(C2=CCCC(C3=CCCNC3)=C2)C1
• InChI: InChI=1S/C28H31ClN2/c29-28-16-26(22-7-1-5-20(13-22)24-9-3-11-30-18-24)15-27(17-28)23-8-2-6-21(14-23)25-10-4-12-31-19-25/h1,5,7-8,10-11,14-16,18,22,27,31H,2-4,6,9,12-13,17,19H2
• InChIKey: IMGYZKHWXYKRTH-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.02
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine?

The IUPAC name of 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine (CID 70822382) is 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine.

What is the SMILES notation for 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine?

The canonical SMILES for 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine is ClC1=CC(C2C=CC=C(C3=CN=CCC3)C2)=CC(C2=CCCC(C3=CCCNC3)=C2)C1.

What is the InChIKey of 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine?

The InChIKey is IMGYZKHWXYKRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2/c29-28-16-26(22-7-1-5-20(13-22)24-9-3-11-30-18-24)15-27(17-28)23-8-2-6-21(14-23)25-10-4-12-31-19-25/h1,5,7-8,10-11,14-16,18,22,27,31H,2-4,6,9,12-13,17,19H2.

What are the key properties of 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine?

5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine has a molecular weight of 431.02 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[5-chloro-3-[5-(1,2,3,6-tetrahydropyridin-5-yl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-yl]-3,4-dihydropyridine is sourced from PubChem (CID 70822382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).