1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

C160H100F4N4 — CID 157391856

About 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine

1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (PubChem CID 157391856) has the molecular formula C160H100F4N4 and a molecular weight of 2154.58 g/mol. Its IUPAC name is 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• PubChem CID: 157391856
• Molecular Formula: C160H100F4N4
• Molecular Weight: 2154.58 g/mol
• Exact Mass: 2152.79
• IUPAC Name: 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
• SMILES: Fc1ccc(-c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)ccc(-c5ccc6ccccc6c5)c4-c4ccc5ccccc5c4)ccc4ccc1c2c43.Fc1ccc(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)ccc(-c5cccc6ccccc56)c4-c4cccc5ccccc45)ccc4ccc1c2c43
• InChI: InChI=1S/2C80H50F2N2/c81-71-47-45-67(63-35-15-23-51-19-7-11-31-59(51)63)77(65-37-17-25-53-21-9-13-33-61(53)65)79(71)83(57-27-3-1-4-28-57)73-49-41-55-40-44-70-74(50-42-56-39-43-69(73)75(55)76(56)70)84(58-29-5-2-6-30-58)80-72(82)48-46-68(64-36-16-24-52-20-8-12-32-60(52)64)78(80)66-38-18-26-54-22-10-14-34-62(54)66;81-71-43-41-67(61-31-27-51-15-7-11-19-57(51)47-61)77(63-33-29-53-17-9-13-21-59(53)49-63)79(71)83(65-23-3-1-4-24-65)73-45-37-55-36-40-70-74(46-38-56-35-39-69(73)75(55)76(56)70)84(66-25-5-2-6-26-66)80-72(82)44-42-68(62-32-28-52-16-8-12-20-58(52)48-62)78(80)64-34-30-54-18-10-14-22-60(54)50-64/h2*1-50H
• InChIKey: BMCGOACOQROEQG-UHFFFAOYSA-N
• XLogP: 46.17
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2154.58
LogP ≤ 5	46.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine (CID 157391856) is 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is Fc1ccc(-c2ccc3ccccc3c2)c(-c2ccc3ccccc3c2)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)ccc(-c5ccc6ccccc6c5)c4-c4ccc5ccccc5c4)ccc4ccc1c2c43.Fc1ccc(-c2cccc3ccccc23)c(-c2cccc3ccccc23)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(F)ccc(-c5cccc6ccccc56)c4-c4cccc5ccccc45)ccc4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

The InChIKey is BMCGOACOQROEQG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C80H50F2N2/c81-71-47-45-67(63-35-15-23-51-19-7-11-31-59(51)63)77(65-37-17-25-53-21-9-13-33-61(53)65)79(71)83(57-27-3-1-4-28-57)73-49-41-55-40-44-70-74(50-42-56-39-43-69(73)75(55)76(56)70)84(58-29-5-2-6-30-58)80-72(82)48-46-68(64-36-16-24-52-20-8-12-32-60(52)64)78(80)66-38-18-26-54-22-10-14-34-62(54)66;81-71-43-41-67(61-31-27-51-15-7-11-19-57(51)47-61)77(63-33-29-53-17-9-13-21-59(53)49-63)79(71)83(65-23-3-1-4-24-65)73-45-37-55-36-40-70-74(46-38-56-35-39-69(73)75(55)76(56)70)84(66-25-5-2-6-26-66)80-72(82)44-42-68(62-32-28-52-16-8-12-20-58(52)48-62)78(80)64-34-30-54-18-10-14-22-60(54)50-64/h2*1-50H.

What are the key properties of 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine?

1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine has a molecular weight of 2154.58 g/mol, XLogP of 46.17, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-1-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(6-fluoro-2,3-dinaphthalen-2-ylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 157391856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).