1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine

C60H42F8N8 — CID 176876828

About 1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876828) has the molecular formula C60H42F8N8 and a molecular weight of 1027.04 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876828
• Molecular Formula: C60H42F8N8
• Molecular Weight: 1027.04 g/mol
• Exact Mass: 1026.34
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1cccn1N(c1cc(F)cc(F)c1)c1cc(N(c2cc(F)cc(F)c2)n2cccc2C)c2ccc3c(N(c4cc(F)cc(F)c4)n4cccc4C)cc(N(c4cc(F)cc(F)c4)n4cccc4C)c4ccc1c2c43
• InChI: InChI=1S/C60H42F8N8/c1-35-9-5-17-69(35)73(47-25-39(61)21-40(62)26-47)55-33-56(74(70-18-6-10-36(70)2)48-27-41(63)22-42(64)28-48)52-15-16-54-58(76(72-20-8-12-38(72)4)50-31-45(67)24-46(68)32-50)34-57(53-14-13-51(55)59(52)60(53)54)75(71-19-7-11-37(71)3)49-29-43(65)23-44(66)30-49/h5-34H,1-4H3
• InChIKey: MKHKPTCWEQLFDB-UHFFFAOYSA-N
• XLogP: 16.54
• 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	1027.04
LogP ≤ 5	16.54
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(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine (CID 176876828) is 1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine.

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

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine is Cc1cccn1N(c1cc(F)cc(F)c1)c1cc(N(c2cc(F)cc(F)c2)n2cccc2C)c2ccc3c(N(c4cc(F)cc(F)c4)n4cccc4C)cc(N(c4cc(F)cc(F)c4)n4cccc4C)c4ccc1c2c43.

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

The InChIKey is MKHKPTCWEQLFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42F8N8/c1-35-9-5-17-69(35)73(47-25-39(61)21-40(62)26-47)55-33-56(74(70-18-6-10-36(70)2)48-27-41(63)22-42(64)28-48)52-15-16-54-58(76(72-20-8-12-38(72)4)50-31-45(67)24-46(68)32-50)34-57(53-14-13-51(55)59(52)60(53)54)75(71-19-7-11-37(71)3)49-29-43(65)23-44(66)30-49/h5-34H,1-4H3.

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

1-N,3-N,6-N,8-N-tetrakis(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1027.04 g/mol, XLogP of 16.54, 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(3,5-difluorophenyl)-1-N,3-N,6-N,8-N-tetrakis(2-methylpyrrol-1-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).