1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine

C96H106F4N4 — CID 176876977

About 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 176876977) has the molecular formula C96H106F4N4 and a molecular weight of 1391.92 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876977
• Molecular Formula: C96H106F4N4
• Molecular Weight: 1391.92 g/mol
• Exact Mass: 1390.84
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine
• SMILES: CCc1cccc(CC)c1N(c1c(CC)cc(F)cc1CC)c1cc(N(c2c(CC)cccc2CC)c2c(CC)cc(F)cc2CC)c2ccc3c(N(c4c(CC)cccc4CC)c4c(CC)cc(F)cc4CC)cc(N(c4c(CC)cccc4CC)c4c(CC)cc(F)cc4CC)c4ccc1c2c43
• InChI: InChI=1S/C96H106F4N4/c1-17-59-37-33-38-60(18-2)89(59)101(93-67(25-9)49-75(97)50-68(93)26-10)83-57-84(102(90-61(19-3)39-34-40-62(90)20-4)94-69(27-11)51-76(98)52-70(94)28-12)80-47-48-82-86(104(92-65(23-7)43-36-44-66(92)24-8)96-73(31-15)55-78(100)56-74(96)32-16)58-85(81-46-45-79(83)87(80)88(81)82)103(91-63(21-5)41-35-42-64(91)22-6)95-71(29-13)53-77(99)54-72(95)30-14/h33-58H,17-32H2,1-16H3
• InChIKey: CDBMEAGDUJTBSL-UHFFFAOYSA-N
• XLogP: 28.02
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1391.92
LogP ≤ 5	28.02
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,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine (CID 176876977) is 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine is CCc1cccc(CC)c1N(c1c(CC)cc(F)cc1CC)c1cc(N(c2c(CC)cccc2CC)c2c(CC)cc(F)cc2CC)c2ccc3c(N(c4c(CC)cccc4CC)c4c(CC)cc(F)cc4CC)cc(N(c4c(CC)cccc4CC)c4c(CC)cc(F)cc4CC)c4ccc1c2c43.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine?

The InChIKey is CDBMEAGDUJTBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H106F4N4/c1-17-59-37-33-38-60(18-2)89(59)101(93-67(25-9)49-75(97)50-68(93)26-10)83-57-84(102(90-61(19-3)39-34-40-62(90)20-4)94-69(27-11)51-76(98)52-70(94)28-12)80-47-48-82-86(104(92-65(23-7)43-36-44-66(92)24-8)96-73(31-15)55-78(100)56-74(96)32-16)58-85(81-46-45-79(83)87(80)88(81)82)103(91-63(21-5)41-35-42-64(91)22-6)95-71(29-13)53-77(99)54-72(95)30-14/h33-58H,17-32H2,1-16H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1391.92 g/mol, XLogP of 28.02, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,6-N,8-N-tetrakis(2,6-diethyl-4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).