4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine

C62H67N3 — CID 146646696

About 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine

4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine (PubChem CID 146646696) has the molecular formula C62H67N3 and a molecular weight of 854.24 g/mol. Its IUPAC name is 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine.

Molecular Properties

• Compound Name: 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine
• PubChem CID: 146646696
• Molecular Formula: C62H67N3
• Molecular Weight: 854.24 g/mol
• Exact Mass: 853.53
• IUPAC Name: 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine
• SMILES: CC12C=C(C3CC(N4C(C5=CCCC=C5)NC4C4C=CC=CC4)=CC=C3C3=CC(C4=CC(C5CC=CCC5)NC(C5=CC=CCC5)=C4)CCC3)C=CC1C1C=CC=CC1c1ccccc12
• InChI: InChI=1S/C62H67N3/c1-62-41-48(33-36-57(62)54-30-15-14-29-52(54)53-31-16-17-32-56(53)62)55-40-50(65-60(44-23-10-4-11-24-44)64-61(65)45-25-12-5-13-26-45)34-35-51(55)47-28-18-27-46(37-47)49-38-58(42-19-6-2-7-20-42)63-59(39-49)43-21-8-3-9-22-43/h2-4,6,8,10-12,14-17,19,23,25-26,29-39,41,43-44,46,52,54-55,57,59-61,63-64H,5,7,9,13,18,20-22,24,27-28,40H2,1H3
• InChIKey: DRAHECHBTIRCLN-UHFFFAOYSA-N
• XLogP: 13.83
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.24
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine?

The IUPAC name of 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine (CID 146646696) is 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine.

What is the SMILES notation for 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine?

The canonical SMILES for 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine is CC12C=C(C3CC(N4C(C5=CCCC=C5)NC4C4C=CC=CC4)=CC=C3C3=CC(C4=CC(C5CC=CCC5)NC(C5=CC=CCC5)=C4)CCC3)C=CC1C1C=CC=CC1c1ccccc12.

What is the InChIKey of 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine?

The InChIKey is DRAHECHBTIRCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H67N3/c1-62-41-48(33-36-57(62)54-30-15-14-29-52(54)53-31-16-17-32-56(53)62)55-40-50(65-60(44-23-10-4-11-24-44)64-61(65)45-25-12-5-13-26-45)34-35-51(55)47-28-18-27-46(37-47)49-38-58(42-19-6-2-7-20-42)63-59(39-49)43-21-8-3-9-22-43/h2-4,6,8,10-12,14-17,19,23,25-26,29-39,41,43-44,46,52,54-55,57,59-61,63-64H,5,7,9,13,18,20-22,24,27-28,40H2,1H3.

What are the key properties of 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine?

4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine has a molecular weight of 854.24 g/mol, XLogP of 13.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-(12b-methyl-4b,8a-dihydro-4aH-triphenylen-2-yl)-4-(2-cyclohexa-1,5-dien-1-yl-4-cyclohexa-2,4-dien-1-yl-1,3-diazetidin-1-yl)cyclohexa-1,3-dien-1-yl]cyclohex-2-en-1-yl]-6-cyclohexa-1,3-dien-1-yl-2-cyclohex-3-en-1-yl-1,2-dihydropyridine is sourced from PubChem (CID 146646696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).