1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine

C96H110N4 — CID 176876629

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 176876629) has the molecular formula C96H110N4 and a molecular weight of 1319.96 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876629
• Molecular Formula: C96H110N4
• Molecular Weight: 1319.96 g/mol
• Exact Mass: 1318.87
• IUPAC Name: 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine
• SMILES: CCc1cccc(CC)c1N(c1c(CC)cccc1CC)c1cc(N(c2c(CC)cccc2CC)c2c(CC)cccc2CC)c2ccc3c(N(c4c(CC)cccc4CC)c4c(CC)cccc4CC)cc(N(c4c(CC)cccc4CC)c4c(CC)cccc4CC)c4ccc1c2c43
• InChI: InChI=1S/C96H110N4/c1-17-63-41-33-42-64(18-2)89(63)97(90-65(19-3)43-34-44-66(90)20-4)83-61-84(98(91-67(21-5)45-35-46-68(91)22-6)92-69(23-7)47-36-48-70(92)24-8)80-59-60-82-86(100(95-75(29-13)53-39-54-76(95)30-14)96-77(31-15)55-40-56-78(96)32-16)62-85(81-58-57-79(83)87(80)88(81)82)99(93-71(25-9)49-37-50-72(93)26-10)94-73(27-11)51-38-52-74(94)28-12/h33-62H,17-32H2,1-16H3
• InChIKey: ANDAMDVHNGALIW-UHFFFAOYSA-N
• XLogP: 27.46
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.96
LogP ≤ 5	27.46
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,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine (CID 176876629) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine.

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

The canonical SMILES for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine is CCc1cccc(CC)c1N(c1c(CC)cccc1CC)c1cc(N(c2c(CC)cccc2CC)c2c(CC)cccc2CC)c2ccc3c(N(c4c(CC)cccc4CC)c4c(CC)cccc4CC)cc(N(c4c(CC)cccc4CC)c4c(CC)cccc4CC)c4ccc1c2c43.

What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine?

The InChIKey is ANDAMDVHNGALIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H110N4/c1-17-63-41-33-42-64(18-2)89(63)97(90-65(19-3)43-34-44-66(90)20-4)83-61-84(98(91-67(21-5)45-35-46-68(91)22-6)92-69(23-7)47-36-48-70(92)24-8)80-59-60-82-86(100(95-75(29-13)53-39-54-76(95)30-14)96-77(31-15)55-40-56-78(96)32-16)62-85(81-58-57-79(83)87(80)88(81)82)99(93-71(25-9)49-37-50-72(93)26-10)94-73(27-11)51-38-52-74(94)28-12/h33-62H,17-32H2,1-16H3.

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

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1319.96 g/mol, XLogP of 27.46, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(2,6-diethylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).