1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine

C88H94N4 — CID 59309194

About 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine (PubChem CID 59309194) has the molecular formula C88H94N4 and a molecular weight of 1207.75 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 59309194
• Molecular Formula: C88H94N4
• Molecular Weight: 1207.75 g/mol
• Exact Mass: 1206.75
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1ccc(N(c2c(C)c(C)c(C)c(C)c2C)c2cc(N(c3ccc(C)cc3)c3c(C)c(C)c(C)c(C)c3C)c3ccc4c(N(c5ccc(C)cc5)c5c(C)c(C)c(C)c(C)c5C)cc(N(c5ccc(C)cc5)c5c(C)c(C)c(C)c(C)c5C)c5ccc2c3c54)cc1
• InChI: InChI=1S/C88H94N4/c1-47-25-33-71(34-26-47)89(85-63(17)55(9)51(5)56(10)64(85)18)79-45-80(90(72-35-27-48(2)28-36-72)86-65(19)57(11)52(6)58(12)66(86)20)76-43-44-78-82(92(74-39-31-50(4)32-40-74)88-69(23)61(15)54(8)62(16)70(88)24)46-81(77-42-41-75(79)83(76)84(77)78)91(73-37-29-49(3)30-38-73)87-67(21)59(13)53(7)60(14)68(87)22/h25-46H,1-24H3
• InChIKey: BEESJZTVQFPBQR-UHFFFAOYSA-N
• XLogP: 25.87
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1207.75
LogP ≤ 5	25.87
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-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine (CID 59309194) is 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine is Cc1ccc(N(c2c(C)c(C)c(C)c(C)c2C)c2cc(N(c3ccc(C)cc3)c3c(C)c(C)c(C)c(C)c3C)c3ccc4c(N(c5ccc(C)cc5)c5c(C)c(C)c(C)c(C)c5C)cc(N(c5ccc(C)cc5)c5c(C)c(C)c(C)c(C)c5C)c5ccc2c3c54)cc1.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine?

The InChIKey is BEESJZTVQFPBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H94N4/c1-47-25-33-71(34-26-47)89(85-63(17)55(9)51(5)56(10)64(85)18)79-45-80(90(72-35-27-48(2)28-36-72)86-65(19)57(11)52(6)58(12)66(86)20)76-43-44-78-82(92(74-39-31-50(4)32-40-74)88-69(23)61(15)54(8)62(16)70(88)24)46-81(77-42-41-75(79)83(76)84(77)78)91(73-37-29-49(3)30-38-73)87-67(21)59(13)53(7)60(14)68(87)22/h25-46H,1-24H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis(4-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1207.75 g/mol, XLogP of 25.87, 12 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-methylphenyl)-1-N,3-N,6-N,8-N-tetrakis(2,3,4,5,6-pentamethylphenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 59309194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).