3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine

C38H32N2S4 — CID 176881263

About 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine

3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine (PubChem CID 176881263) has the molecular formula C38H32N2S4 and a molecular weight of 644.96 g/mol. Its IUPAC name is 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine
• PubChem CID: 176881263
• Molecular Formula: C38H32N2S4
• Molecular Weight: 644.96 g/mol
• Exact Mass: 644.14
• IUPAC Name: 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine
• SMILES: CC(C)c1cc(N(c2cccs2)c2cccs2)c2ccc3c(C(C)C)cc(N(c4cccs4)c4cccs4)c4ccc1c2c34
• InChI: InChI=1S/C38H32N2S4/c1-23(2)29-21-31(39(33-9-5-17-41-33)34-10-6-18-42-34)27-16-14-26-30(24(3)4)22-32(28-15-13-25(29)37(27)38(26)28)40(35-11-7-19-43-35)36-12-8-20-44-36/h5-24H,1-4H3
• InChIKey: QNTVWJJHZGMNRH-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 6.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.96
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine?

The IUPAC name of 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine (CID 176881263) is 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine.

What is the SMILES notation for 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine?

The canonical SMILES for 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine is CC(C)c1cc(N(c2cccs2)c2cccs2)c2ccc3c(C(C)C)cc(N(c4cccs4)c4cccs4)c4ccc1c2c34.

What is the InChIKey of 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine?

The InChIKey is QNTVWJJHZGMNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2S4/c1-23(2)29-21-31(39(33-9-5-17-41-33)34-10-6-18-42-34)27-16-14-26-30(24(3)4)22-32(28-15-13-25(29)37(27)38(26)28)40(35-11-7-19-43-35)36-12-8-20-44-36/h5-24H,1-4H3.

What are the key properties of 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine?

3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine has a molecular weight of 644.96 g/mol, XLogP of 14.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-di(propan-2-yl)-1-N,1-N,6-N,6-N-tetrathiophen-2-ylpyrene-1,6-diamine is sourced from PubChem (CID 176881263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).