1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine

C76H78N12 — CID 176876733

About 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876733) has the molecular formula C76H78N12 and a molecular weight of 1159.54 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876733
• Molecular Formula: C76H78N12
• Molecular Weight: 1159.54 g/mol
• Exact Mass: 1158.65
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1cncnc1N(c1ccc(C(C)(C)C)cc1)c1cc(N(c2ccc(C(C)(C)C)cc2)c2ncncc2C)c2ccc3c(N(c4ccc(C(C)(C)C)cc4)c4ncncc4C)cc(N(c4ccc(C(C)(C)C)cc4)c4ncncc4C)c4ccc1c2c43
• InChI: InChI=1S/C76H78N12/c1-47-39-77-43-81-69(47)85(55-25-17-51(18-26-55)73(5,6)7)63-37-64(86(70-48(2)40-78-44-82-70)56-27-19-52(20-28-56)74(8,9)10)60-35-36-62-66(88(72-50(4)42-80-46-84-72)58-31-23-54(24-32-58)76(14,15)16)38-65(61-34-33-59(63)67(60)68(61)62)87(71-49(3)41-79-45-83-71)57-29-21-53(22-30-57)75(11,12)13/h17-46H,1-16H3
• InChIKey: PNBDXYPHKVUSFR-UHFFFAOYSA-N
• XLogP: 20.05
• TPSA: 116.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.54
LogP ≤ 5	20.05
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(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine (CID 176876733) is 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine is Cc1cncnc1N(c1ccc(C(C)(C)C)cc1)c1cc(N(c2ccc(C(C)(C)C)cc2)c2ncncc2C)c2ccc3c(N(c4ccc(C(C)(C)C)cc4)c4ncncc4C)cc(N(c4ccc(C(C)(C)C)cc4)c4ncncc4C)c4ccc1c2c43.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine?

The InChIKey is PNBDXYPHKVUSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H78N12/c1-47-39-77-43-81-69(47)85(55-25-17-51(18-26-55)73(5,6)7)63-37-64(86(70-48(2)40-78-44-82-70)56-27-19-52(20-28-56)74(8,9)10)60-35-36-62-66(88(72-50(4)42-80-46-84-72)58-31-23-54(24-32-58)76(14,15)16)38-65(61-34-33-59(63)67(60)68(61)62)87(71-49(3)41-79-45-83-71)57-29-21-53(22-30-57)75(11,12)13/h17-46H,1-16H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1159.54 g/mol, XLogP of 20.05, 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(4-tert-butylphenyl)-1-N,3-N,6-N,8-N-tetrakis(5-methylpyrimidin-4-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).