1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

C88H78N12 — CID 176876604

About 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine

1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (PubChem CID 176876604) has the molecular formula C88H78N12 and a molecular weight of 1303.68 g/mol. Its IUPAC name is 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine.

Molecular Properties

• Compound Name: 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
• PubChem CID: 176876604
• Molecular Formula: C88H78N12
• Molecular Weight: 1303.68 g/mol
• Exact Mass: 1302.65
• IUPAC Name: 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine
• SMILES: CCc1cc2ncncc2c(CC)c1N(c1ccccc1)c1cc(N(c2ccccc2)c2c(CC)cc3ncncc3c2CC)c2ccc3c(N(c4ccccc4)c4c(CC)cc5ncncc5c4CC)cc(N(c4ccccc4)c4c(CC)cc5ncncc5c4CC)c4ccc1c2c43
• InChI: InChI=1S/C88H78N12/c1-9-55-41-75-71(47-89-51-93-75)63(13-5)85(55)97(59-29-21-17-22-30-59)79-45-80(98(60-31-23-18-24-32-60)86-56(10-2)42-76-72(64(86)14-6)48-90-52-94-76)68-39-40-70-82(100(62-35-27-20-28-36-62)88-58(12-4)44-78-74(66(88)16-8)50-92-54-96-78)46-81(69-38-37-67(79)83(68)84(69)70)99(61-33-25-19-26-34-61)87-57(11-3)43-77-73(65(87)15-7)49-91-53-95-77/h17-54H,9-16H2,1-8H3
• InChIKey: BRPUDFTUOQOVAL-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 116.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.68
LogP ≤ 5	22.74
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(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

The IUPAC name of 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine (CID 176876604) is 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine.

What is the SMILES notation for 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

The canonical SMILES for 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is CCc1cc2ncncc2c(CC)c1N(c1ccccc1)c1cc(N(c2ccccc2)c2c(CC)cc3ncncc3c2CC)c2ccc3c(N(c4ccccc4)c4c(CC)cc5ncncc5c4CC)cc(N(c4ccccc4)c4c(CC)cc5ncncc5c4CC)c4ccc1c2c43.

What is the InChIKey of 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

The InChIKey is BRPUDFTUOQOVAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H78N12/c1-9-55-41-75-71(47-89-51-93-75)63(13-5)85(55)97(59-29-21-17-22-30-59)79-45-80(98(60-31-23-18-24-32-60)86-56(10-2)42-76-72(64(86)14-6)48-90-52-94-76)68-39-40-70-82(100(62-35-27-20-28-36-62)88-58(12-4)44-78-74(66(88)16-8)50-92-54-96-78)46-81(69-38-37-67(79)83(68)84(69)70)99(61-33-25-19-26-34-61)87-57(11-3)43-77-73(65(87)15-7)49-91-53-95-77/h17-54H,9-16H2,1-8H3.

What are the key properties of 1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine?

1-N,3-N,6-N,8-N-tetrakis(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine has a molecular weight of 1303.68 g/mol, XLogP of 22.74, 20 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(5,7-diethylquinazolin-6-yl)-1-N,3-N,6-N,8-N-tetraphenylpyrene-1,3,6,8-tetramine is sourced from PubChem (CID 176876604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).