2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine

C60H38N2S — CID 139840479

About 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine

2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine (PubChem CID 139840479) has the molecular formula C60H38N2S and a molecular weight of 819.05 g/mol. Its IUPAC name is 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine.

Molecular Properties

• Compound Name: 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
• PubChem CID: 139840479
• Molecular Formula: C60H38N2S
• Molecular Weight: 819.05 g/mol
• Exact Mass: 818.28
• IUPAC Name: 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine
• SMILES: c1ccc(-c2c(N(c3ccccc3)c3ccc4ccc5cccc6ccc3c4c56)sc(N(c3ccccc3)c3ccc4ccc5cccc6ccc3c4c56)c2-c2ccccc2)cc1
• InChI: InChI=1S/C60H38N2S/c1-5-15-39(16-6-1)57-58(40-17-7-2-8-18-40)60(62(48-25-11-4-12-26-48)52-38-34-46-30-28-42-20-14-22-44-32-36-50(52)56(46)54(42)44)63-59(57)61(47-23-9-3-10-24-47)51-37-33-45-29-27-41-19-13-21-43-31-35-49(51)55(45)53(41)43/h1-38H
• InChIKey: DKJGCWCRQMBFLB-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.05
LogP ≤ 5	17.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine?

The IUPAC name of 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine (CID 139840479) is 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine.

What is the SMILES notation for 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine?

The canonical SMILES for 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine is c1ccc(-c2c(N(c3ccccc3)c3ccc4ccc5cccc6ccc3c4c56)sc(N(c3ccccc3)c3ccc4ccc5cccc6ccc3c4c56)c2-c2ccccc2)cc1.

What is the InChIKey of 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine?

The InChIKey is DKJGCWCRQMBFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N2S/c1-5-15-39(16-6-1)57-58(40-17-7-2-8-18-40)60(62(48-25-11-4-12-26-48)52-38-34-46-30-28-42-20-14-22-44-32-36-50(52)56(46)54(42)44)63-59(57)61(47-23-9-3-10-24-47)51-37-33-45-29-27-41-19-13-21-43-31-35-49(51)55(45)53(41)43/h1-38H.

What are the key properties of 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine?

2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine has a molecular weight of 819.05 g/mol, XLogP of 17.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,5-N,3,4-tetraphenyl-2-N,5-N-di(pyren-1-yl)thiophene-2,5-diamine is sourced from PubChem (CID 139840479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).