1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine

C96H92F2N4 — CID 89065008

About 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 89065008) has the molecular formula C96H92F2N4 and a molecular weight of 1339.82 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 89065008
• Molecular Formula: C96H92F2N4
• Molecular Weight: 1339.82 g/mol
• Exact Mass: 1338.73
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine
• SMILES: CCCCc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(CCCC)cc3)c3c(-c4ccc(F)cc4)cc4c(N(c5ccc(C)cc5)c5ccc(CCCC)cc5)cc(N(c5ccc(C)cc5)c5ccc(CCCC)cc5)c5c(-c6ccc(F)cc6)cc2c3c45)cc1
• InChI: InChI=1S/C96H92F2N4/c1-9-13-17-69-29-53-81(54-30-69)99(77-45-21-65(5)22-46-77)89-63-91(101(79-49-25-67(7)26-50-79)83-57-33-71(34-58-83)19-15-11-3)93-86(74-39-43-76(98)44-40-74)62-88-90(100(78-47-23-66(6)24-48-78)82-55-31-70(32-56-82)18-14-10-2)64-92(94-85(61-87(89)95(93)96(88)94)73-37-41-75(97)42-38-73)102(80-51-27-68(8)28-52-80)84-59-35-72(36-60-84)20-16-12-4/h21-64H,9-20H2,1-8H3
• InChIKey: QDFLTUBQLLKIHF-UHFFFAOYSA-N
• XLogP: 28.68
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 26
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1339.82
LogP ≤ 5	28.68
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(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine (CID 89065008) is 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine is CCCCc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(CCCC)cc3)c3c(-c4ccc(F)cc4)cc4c(N(c5ccc(C)cc5)c5ccc(CCCC)cc5)cc(N(c5ccc(C)cc5)c5ccc(CCCC)cc5)c5c(-c6ccc(F)cc6)cc2c3c45)cc1.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine?

The InChIKey is QDFLTUBQLLKIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H92F2N4/c1-9-13-17-69-29-53-81(54-30-69)99(77-45-21-65(5)22-46-77)89-63-91(101(79-49-25-67(7)26-50-79)83-57-33-71(34-58-83)19-15-11-3)93-86(74-39-43-76(98)44-40-74)62-88-90(100(78-47-23-66(6)24-48-78)82-55-31-70(32-56-82)18-14-10-2)64-92(94-85(61-87(89)95(93)96(88)94)73-37-41-75(97)42-38-73)102(80-51-27-68(8)28-52-80)84-59-35-72(36-60-84)20-16-12-4/h21-64H,9-20H2,1-8H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1339.82 g/mol, XLogP of 28.68, 26 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(4-butylphenyl)-4,9-bis(4-fluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 89065008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).