3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine

C36H33N — CID 88554583

About 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine

3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine (PubChem CID 88554583) has the molecular formula C36H33N and a molecular weight of 479.67 g/mol. Its IUPAC name is 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine.

Molecular Properties

• Compound Name: 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine
• PubChem CID: 88554583
• Molecular Formula: C36H33N
• Molecular Weight: 479.67 g/mol
• Exact Mass: 479.26
• IUPAC Name: 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine
• SMILES: CC1=CC=C(C2=CC=C(C3=c4ccccc4=C(C4=Cc5ccccc5CC4)C4C=CC=CC34)CC2)CN1
• InChI: InChI=1S/C36H33N/c1-24-14-15-30(23-37-24)26-16-19-27(20-17-26)35-31-10-4-6-12-33(31)36(34-13-7-5-11-32(34)35)29-21-18-25-8-2-3-9-28(25)22-29/h2-16,19,22,31,33,37H,17-18,20-21,23H2,1H3
• InChIKey: WZJQYEFRDFDJGM-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.67
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine?

The IUPAC name of 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine (CID 88554583) is 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine.

What is the SMILES notation for 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine?

The canonical SMILES for 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine is CC1=CC=C(C2=CC=C(C3=c4ccccc4=C(C4=Cc5ccccc5CC4)C4C=CC=CC34)CC2)CN1.

What is the InChIKey of 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine?

The InChIKey is WZJQYEFRDFDJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N/c1-24-14-15-30(23-37-24)26-16-19-27(20-17-26)35-31-10-4-6-12-33(31)36(34-13-7-5-11-32(34)35)29-21-18-25-8-2-3-9-28(25)22-29/h2-16,19,22,31,33,37H,17-18,20-21,23H2,1H3.

What are the key properties of 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine?

3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine has a molecular weight of 479.67 g/mol, XLogP of 6.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[10-(3,4-dihydronaphthalen-2-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-6-methyl-1,2-dihydropyridine is sourced from PubChem (CID 88554583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).