6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine

C49H40N4 — CID 134389055

About 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine

6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine (PubChem CID 134389055) has the molecular formula C49H40N4 and a molecular weight of 684.89 g/mol. Its IUPAC name is 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
• PubChem CID: 134389055
• Molecular Formula: C49H40N4
• Molecular Weight: 684.89 g/mol
• Exact Mass: 684.33
• IUPAC Name: 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine
• SMILES: C=C/C=C\c1cccc(N(c2ccccn2)c2cc(C)c3ccc4c(N(c5ccccn5)C5CC=Cc6ccccc65)cc(C)c5ccc2c3c54)c1C
• InChI: InChI=1S/C49H40N4/c1-5-6-15-35-17-13-20-42(34(35)4)52(46-22-9-11-28-50-46)44-30-32(2)37-25-27-41-45(31-33(3)38-24-26-40(44)48(37)49(38)41)53(47-23-10-12-29-51-47)43-21-14-18-36-16-7-8-19-39(36)43/h5-20,22-31,43H,1,21H2,2-4H3/b15-6-
• InChIKey: XRFSEMDQWDBCAD-UUASQNMZSA-N
• XLogP: 13.26
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.89
LogP ≤ 5	13.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?

The IUPAC name of 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine (CID 134389055) is 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine.

What is the SMILES notation for 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?

The canonical SMILES for 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine is C=C/C=C\c1cccc(N(c2ccccn2)c2cc(C)c3ccc4c(N(c5ccccn5)C5CC=Cc6ccccc65)cc(C)c5ccc2c3c54)c1C.

What is the InChIKey of 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?

The InChIKey is XRFSEMDQWDBCAD-UUASQNMZSA-N. The full InChI is InChI=1S/C49H40N4/c1-5-6-15-35-17-13-20-42(34(35)4)52(46-22-9-11-28-50-46)44-30-32(2)37-25-27-41-45(31-33(3)38-24-26-40(44)48(37)49(38)41)53(47-23-10-12-29-51-47)43-21-14-18-36-16-7-8-19-39(36)43/h5-20,22-31,43H,1,21H2,2-4H3/b15-6-.

What are the key properties of 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine?

6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine has a molecular weight of 684.89 g/mol, XLogP of 13.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[3-[(1Z)-buta-1,3-dienyl]-2-methylphenyl]-1-N-(1,2-dihydronaphthalen-1-yl)-3,8-dimethyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 134389055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).