3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine

C80H72N2 — CID 143938096

About 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine

3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine (PubChem CID 143938096) has the molecular formula C80H72N2 and a molecular weight of 1061.47 g/mol. Its IUPAC name is 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine
• PubChem CID: 143938096
• Molecular Formula: C80H72N2
• Molecular Weight: 1061.47 g/mol
• Exact Mass: 1060.57
• IUPAC Name: 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine
• SMILES: CCc1c(C)cc(N(c2cccc(C3=CC=CCC3)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(C5=CC(C)C(CC)C(C)=C5)C5C=CC=C(c6ccccc6)C5)cc(C5=CC6C=CC=CC6C=C5)c5ccc2c3c54)cc1C
• InChI: InChI=1S/C80H72N2/c1-7-69-51(3)41-67(42-52(69)4)81(65-31-19-29-61(47-65)55-21-11-9-12-22-55)77-49-75(63-35-33-57-25-15-17-27-59(57)45-63)71-38-40-74-78(50-76(72-37-39-73(77)79(71)80(72)74)64-36-34-58-26-16-18-28-60(58)46-64)82(68-43-53(5)70(8-2)54(6)44-68)66-32-20-30-62(48-66)56-23-13-10-14-24-56/h9-13,15-23,25-46,48-51,57,59,65,69H,7-8,14,24,47H2,1-6H3
• InChIKey: MRLNPJAGMOOSEV-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.47
LogP ≤ 5	21.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine?

The IUPAC name of 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine (CID 143938096) is 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine.

What is the SMILES notation for 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine?

The canonical SMILES for 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine is CCc1c(C)cc(N(c2cccc(C3=CC=CCC3)c2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(C5=CC(C)C(CC)C(C)=C5)C5C=CC=C(c6ccccc6)C5)cc(C5=CC6C=CC=CC6C=C5)c5ccc2c3c54)cc1C.

What is the InChIKey of 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine?

The InChIKey is MRLNPJAGMOOSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H72N2/c1-7-69-51(3)41-67(42-52(69)4)81(65-31-19-29-61(47-65)55-21-11-9-12-22-55)77-49-75(63-35-33-57-25-15-17-27-59(57)45-63)71-38-40-74-78(50-76(72-37-39-73(77)79(71)80(72)74)64-36-34-58-26-16-18-28-60(58)46-64)82(68-43-53(5)70(8-2)54(6)44-68)66-32-20-30-62(48-66)56-23-13-10-14-24-56/h9-13,15-23,25-46,48-51,57,59,65,69H,7-8,14,24,47H2,1-6H3.

What are the key properties of 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine?

3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine has a molecular weight of 1061.47 g/mol, XLogP of 21.82, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4a,8a-dihydronaphthalen-2-yl)-6-N-(3-cyclohexa-1,3-dien-1-ylphenyl)-1-N-(4-ethyl-3,5-dimethylcyclohexa-1,5-dien-1-yl)-6-N-(4-ethyl-3,5-dimethylphenyl)-8-naphthalen-2-yl-1-N-(5-phenylcyclohexa-2,4-dien-1-yl)pyrene-1,6-diamine is sourced from PubChem (CID 143938096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).