6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine

C72H66N2 — CID 143938191

About 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine

6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine (PubChem CID 143938191) has the molecular formula C72H66N2 and a molecular weight of 959.33 g/mol. Its IUPAC name is 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
• PubChem CID: 143938191
• Molecular Formula: C72H66N2
• Molecular Weight: 959.33 g/mol
• Exact Mass: 958.52
• IUPAC Name: 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine
• SMILES: CCC1=C(C)CC(N(c2ccc(CC)cc2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccc(CC)cc5)c5cc(C)c(CC)c(C)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)C=C1C
• InChI: InChI=1S/C72H66N2/c1-9-49-21-29-57(30-22-49)73(59-37-45(5)61(11-3)46(6)38-59)69-43-67(55-27-25-51-17-13-15-19-53(51)41-55)63-34-36-66-70(74(58-31-23-50(10-2)24-32-58)60-39-47(7)62(12-4)48(8)40-60)44-68(64-33-35-65(69)71(63)72(64)66)56-28-26-52-18-14-16-20-54(52)42-56/h13-39,41-44,60H,9-12,40H2,1-8H3
• InChIKey: OHKKODGSJLYUQT-UHFFFAOYSA-N
• XLogP: 20.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	959.33
LogP ≤ 5	20.58
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 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?

The IUPAC name of 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine (CID 143938191) is 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine.

What is the SMILES notation for 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?

The canonical SMILES for 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine is CCC1=C(C)CC(N(c2ccc(CC)cc2)c2cc(-c3ccc4ccccc4c3)c3ccc4c(N(c5ccc(CC)cc5)c5cc(C)c(CC)c(C)c5)cc(-c5ccc6ccccc6c5)c5ccc2c3c54)C=C1C.

What is the InChIKey of 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?

The InChIKey is OHKKODGSJLYUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66N2/c1-9-49-21-29-57(30-22-49)73(59-37-45(5)61(11-3)46(6)38-59)69-43-67(55-27-25-51-17-13-15-19-53(51)41-55)63-34-36-66-70(74(58-31-23-50(10-2)24-32-58)60-39-47(7)62(12-4)48(8)40-60)44-68(64-33-35-65(69)71(63)72(64)66)56-28-26-52-18-14-16-20-54(52)42-56/h13-39,41-44,60H,9-12,40H2,1-8H3.

What are the key properties of 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine?

6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine has a molecular weight of 959.33 g/mol, XLogP of 20.58, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-ethyl-3,5-dimethylcyclohexa-2,4-dien-1-yl)-1-N-(4-ethyl-3,5-dimethylphenyl)-1-N,6-N-bis(4-ethylphenyl)-3,8-dinaphthalen-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 143938191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).