1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine

C64H54F4N8 — CID 176876854

About 1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine (PubChem CID 176876854) has the molecular formula C64H54F4N8 and a molecular weight of 1011.18 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876854
• Molecular Formula: C64H54F4N8
• Molecular Weight: 1011.18 g/mol
• Exact Mass: 1010.44
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1ccc(C)n1N(c1ccc(F)cc1)c1cc(N(c2ccc(F)cc2)n2c(C)ccc2C)c2ccc3c(N(c4ccc(F)cc4)n4c(C)ccc4C)cc(N(c4ccc(F)cc4)n4c(C)ccc4C)c4ccc1c2c43
• InChI: InChI=1S/C64H54F4N8/c1-39-9-10-40(2)69(39)73(51-25-17-47(65)18-26-51)59-37-60(74(52-27-19-48(66)20-28-52)70-41(3)11-12-42(70)4)56-35-36-58-62(76(54-31-23-50(68)24-32-54)72-45(7)15-16-46(72)8)38-61(57-34-33-55(59)63(56)64(57)58)75(53-29-21-49(67)22-30-53)71-43(5)13-14-44(71)6/h9-38H,1-8H3
• InChIKey: YAPQAWNLAONTIO-UHFFFAOYSA-N
• XLogP: 17.22
• TPSA: 32.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.18
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine (CID 176876854) is 1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine.

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

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine is Cc1ccc(C)n1N(c1ccc(F)cc1)c1cc(N(c2ccc(F)cc2)n2c(C)ccc2C)c2ccc3c(N(c4ccc(F)cc4)n4c(C)ccc4C)cc(N(c4ccc(F)cc4)n4c(C)ccc4C)c4ccc1c2c43.

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

The InChIKey is YAPQAWNLAONTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54F4N8/c1-39-9-10-40(2)69(39)73(51-25-17-47(65)18-26-51)59-37-60(74(52-27-19-48(66)20-28-52)70-41(3)11-12-42(70)4)56-35-36-58-62(76(54-31-23-50(68)24-32-54)72-45(7)15-16-46(72)8)38-61(57-34-33-55(59)63(56)64(57)58)75(53-29-21-49(67)22-30-53)71-43(5)13-14-44(71)6/h9-38H,1-8H3.

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

1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine has a molecular weight of 1011.18 g/mol, XLogP of 17.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,6-N,8-N-tetrakis(2,5-dimethylpyrrol-1-yl)-1-N,3-N,6-N,8-N-tetrakis(4-fluorophenyl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).