1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine

C60H46N12 — CID 176881252

About 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176881252) has the molecular formula C60H46N12 and a molecular weight of 935.11 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176881252
• Molecular Formula: C60H46N12
• Molecular Weight: 935.11 g/mol
• Exact Mass: 934.40
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1ccccc1N(c1cnccn1)c1cc(N(c2cnccn2)c2ccccc2C)c2ccc3c(N(c4cnccn4)c4ccccc4C)cc(N(c4cnccn4)c4ccccc4C)c4ccc1c2c43
• InChI: InChI=1S/C60H46N12/c1-39-13-5-9-17-47(39)69(55-35-61-25-29-65-55)51-33-52(70(56-36-62-26-30-66-56)48-18-10-6-14-40(48)2)44-23-24-46-54(72(58-38-64-28-32-68-58)50-20-12-8-16-42(50)4)34-53(45-22-21-43(51)59(44)60(45)46)71(57-37-63-27-31-67-57)49-19-11-7-15-41(49)3/h5-38H,1-4H3
• InChIKey: PZRHBSRDKSHDIE-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 116.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.11
LogP ≤ 5	14.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine (CID 176881252) is 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine is Cc1ccccc1N(c1cnccn1)c1cc(N(c2cnccn2)c2ccccc2C)c2ccc3c(N(c4cnccn4)c4ccccc4C)cc(N(c4cnccn4)c4ccccc4C)c4ccc1c2c43.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine?

The InChIKey is PZRHBSRDKSHDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N12/c1-39-13-5-9-17-47(39)69(55-35-61-25-29-65-55)51-33-52(70(56-36-62-26-30-66-56)48-18-10-6-14-40(48)2)44-23-24-46-54(72(58-38-64-28-32-68-58)50-20-12-8-16-42(50)4)34-53(45-22-21-43(51)59(44)60(45)46)71(57-37-63-27-31-67-57)49-19-11-7-15-41(49)3/h5-38H,1-4H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 935.11 g/mol, XLogP of 14.86, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N,6-N,8-N-tetrakis(2-methylphenyl)-1-N,3-N,6-N,8-N-tetra(pyrazin-2-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176881252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).