tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne)

C92H80 — CID 167563670

About tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne)

tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne) (PubChem CID 167563670) has the molecular formula C92H80 and a molecular weight of 1185.65 g/mol. Its IUPAC name is tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne).

Molecular Properties

• Compound Name: tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne)
• PubChem CID: 167563670
• Molecular Formula: C92H80
• Molecular Weight: 1185.65 g/mol
• Exact Mass: 1184.63
• IUPAC Name: tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne)
• SMILES: C#CC.C#CC.C#CC#CC.C#CC#CC.C#CC#CC#C.C#CC#CC#C.C#CC#CC#C.C#CC#CC#C.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12
• InChI: InChI=1S/4C13H14.4C6H2.2C5H4.2C3H4/c2*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;2*1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;4*1-3-5-6-4-2;2*1-3-5-4-2;2*1-3-2/h4*3-10H,1-2H3;4*1-2H;2*1H,2H3;2*1H,2H3
• InChIKey: DZNWHPHSWTZGCP-UHFFFAOYSA-N
• XLogP: 19.44
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.65
LogP ≤ 5	19.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne)?

The IUPAC name of tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne) (CID 167563670) is tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne).

What is the SMILES notation for tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne)?

The canonical SMILES for tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne) is C#CC.C#CC.C#CC#CC.C#CC#CC.C#CC#CC#C.C#CC#CC#C.C#CC#CC#C.C#CC#CC#C.CC(C)c1ccc2ccccc2c1.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1cccc2ccccc12.

What is the InChIKey of tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne)?

The InChIKey is DZNWHPHSWTZGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/4C13H14.4C6H2.2C5H4.2C3H4/c2*1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;2*1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;4*1-3-5-6-4-2;2*1-3-5-4-2;2*1-3-2/h4*3-10H,1-2H3;4*1-2H;2*1H,2H3;2*1H,2H3.

What are the key properties of tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne)?

tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne) has a molecular weight of 1185.65 g/mol, XLogP of 19.44, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(hexa-1,3,5-triyne);bis(penta-1,3-diyne);bis(1-propan-2-ylnaphthalene);bis(2-propan-2-ylnaphthalene);bis(prop-1-yne) is sourced from PubChem (CID 167563670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).