1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine

C96H70N12 — CID 176876509

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876509) has the molecular formula C96H70N12 and a molecular weight of 1391.70 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876509
• Molecular Formula: C96H70N12
• Molecular Weight: 1391.70 g/mol
• Exact Mass: 1390.58
• IUPAC Name: 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine
• SMILES: Cc1cc2ccccc2nc1N(c1nc2ccccc2cc1C)c1cc(N(c2nc3ccccc3cc2C)c2nc3ccccc3cc2C)c2ccc3c(N(c4nc5ccccc5cc4C)c4nc5ccccc5cc4C)cc(N(c4nc5ccccc5cc4C)c4nc5ccccc5cc4C)c4ccc1c2c43
• InChI: InChI=1S/C96H70N12/c1-55-45-63-25-9-17-33-75(63)97-89(55)105(90-56(2)46-64-26-10-18-34-76(64)98-90)83-53-84(106(91-57(3)47-65-27-11-19-35-77(65)99-91)92-58(4)48-66-28-12-20-36-78(66)100-92)72-43-44-74-86(108(95-61(7)51-69-31-15-23-39-81(69)103-95)96-62(8)52-70-32-16-24-40-82(70)104-96)54-85(73-42-41-71(83)87(72)88(73)74)107(93-59(5)49-67-29-13-21-37-79(67)101-93)94-60(6)50-68-30-14-22-38-80(68)102-94/h9-54H,1-8H3
• InChIKey: FYOLNCHGOZNBRH-UHFFFAOYSA-N
• XLogP: 25.32
• TPSA: 116.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.70
LogP ≤ 5	25.32
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,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine (CID 176876509) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine is Cc1cc2ccccc2nc1N(c1nc2ccccc2cc1C)c1cc(N(c2nc3ccccc3cc2C)c2nc3ccccc3cc2C)c2ccc3c(N(c4nc5ccccc5cc4C)c4nc5ccccc5cc4C)cc(N(c4nc5ccccc5cc4C)c4nc5ccccc5cc4C)c4ccc1c2c43.

What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine?

The InChIKey is FYOLNCHGOZNBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H70N12/c1-55-45-63-25-9-17-33-75(63)97-89(55)105(90-56(2)46-64-26-10-18-34-76(64)98-90)83-53-84(106(91-57(3)47-65-27-11-19-35-77(65)99-91)92-58(4)48-66-28-12-20-36-78(66)100-92)72-43-44-74-86(108(95-61(7)51-69-31-15-23-39-81(69)103-95)96-62(8)52-70-32-16-24-40-82(70)104-96)54-85(73-42-41-71(83)87(72)88(73)74)107(93-59(5)49-67-29-13-21-37-79(67)101-93)94-60(6)50-68-30-14-22-38-80(68)102-94/h9-54H,1-8H3.

What are the key properties of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine?

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1391.70 g/mol, XLogP of 25.32, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(3-methylquinolin-2-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).