1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine

C104H86N12 — CID 176876866

About 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine (PubChem CID 176876866) has the molecular formula C104H86N12 and a molecular weight of 1503.92 g/mol. Its IUPAC name is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-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(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine
• PubChem CID: 176876866
• Molecular Formula: C104H86N12
• Molecular Weight: 1503.92 g/mol
• Exact Mass: 1502.71
• IUPAC Name: 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine
• SMILES: CCc1c(N(c2cnc3ccccc3c2CC)c2cc(N(c3cnc4ccccc4c3CC)c3cnc4ccccc4c3CC)c3ccc4c(N(c5cnc6ccccc6c5CC)c5cnc6ccccc6c5CC)cc(N(c5cnc6ccccc6c5CC)c5cnc6ccccc6c5CC)c5ccc2c3c54)cnc2ccccc12
• InChI: InChI=1S/C104H86N12/c1-9-63-71-33-17-25-41-83(71)105-55-95(63)113(96-56-106-84-42-26-18-34-72(84)64(96)10-2)91-53-92(114(97-57-107-85-43-27-19-35-73(85)65(97)11-3)98-58-108-86-44-28-20-36-74(86)66(98)12-4)80-51-52-82-94(116(101-61-111-89-47-31-23-39-77(89)69(101)15-7)102-62-112-90-48-32-24-40-78(90)70(102)16-8)54-93(81-50-49-79(91)103(80)104(81)82)115(99-59-109-87-45-29-21-37-75(87)67(99)13-5)100-60-110-88-46-30-22-38-76(88)68(100)14-6/h17-62H,9-16H2,1-8H3
• InChIKey: IZHQEGBNOJXXHN-UHFFFAOYSA-N
• XLogP: 27.35
• TPSA: 116.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.92
LogP ≤ 5	27.35
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(4-ethylquinolin-3-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(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine (CID 176876866) is 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-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(4-ethylquinolin-3-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(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine is CCc1c(N(c2cnc3ccccc3c2CC)c2cc(N(c3cnc4ccccc4c3CC)c3cnc4ccccc4c3CC)c3ccc4c(N(c5cnc6ccccc6c5CC)c5cnc6ccccc6c5CC)cc(N(c5cnc6ccccc6c5CC)c5cnc6ccccc6c5CC)c5ccc2c3c54)cnc2ccccc12.

What is the InChIKey of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine?

The InChIKey is IZHQEGBNOJXXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H86N12/c1-9-63-71-33-17-25-41-83(71)105-55-95(63)113(96-56-106-84-42-26-18-34-72(84)64(96)10-2)91-53-92(114(97-57-107-85-43-27-19-35-73(85)65(97)11-3)98-58-108-86-44-28-20-36-74(86)66(98)12-4)80-51-52-82-94(116(101-61-111-89-47-31-23-39-77(89)69(101)15-7)102-62-112-90-48-32-24-40-78(90)70(102)16-8)54-93(81-50-49-79(91)103(80)104(81)82)115(99-59-109-87-45-29-21-37-75(87)67(99)13-5)100-60-110-88-46-30-22-38-76(88)68(100)14-6/h17-62H,9-16H2,1-8H3.

What are the key properties of 1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine?

1-N,1-N,3-N,3-N,6-N,6-N,8-N,8-N-octakis(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine has a molecular weight of 1503.92 g/mol, XLogP of 27.35, 20 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(4-ethylquinolin-3-yl)pyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).