5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine

C80H85BrN4 — CID 139247704

About 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine

5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine (PubChem CID 139247704) has the molecular formula C80H85BrN4 and a molecular weight of 1182.49 g/mol. Its IUPAC name is 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine.

Molecular Properties

• Compound Name: 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine
• PubChem CID: 139247704
• Molecular Formula: C80H85BrN4
• Molecular Weight: 1182.49 g/mol
• Exact Mass: 1180.60
• IUPAC Name: 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine
• SMILES: C#CC(=C=C(C#Cc1ccc(C#CC(=C=C(C#Cc2ccc(C#CC(=C=C(C#Cc3ccc(C#CC(=C=C(C#Cc4ccc(Br)cn4)C(C)(C)C)C(C)(C)C)cn3)C(C)(C)C)C(C)(C)C)cn2)C(C)(C)C)C(C)(C)C)cn1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C80H85BrN4/c1-26-60(73(2,3)4)49-64(77(14,15)16)36-44-69-41-30-57(53-82-69)27-33-61(74(5,6)7)50-65(78(17,18)19)37-45-70-42-31-58(54-83-70)28-34-62(75(8,9)10)51-66(79(20,21)22)38-46-71-43-32-59(55-84-71)29-35-63(76(11,12)13)52-67(80(23,24)25)39-47-72-48-40-68(81)56-85-72/h1,30-32,40-43,48,53-56H,2-25H3
• InChIKey: CVZGYIQOORTADJ-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.49
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine?

The IUPAC name of 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine (CID 139247704) is 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine.

What is the SMILES notation for 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine?

The canonical SMILES for 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine is C#CC(=C=C(C#Cc1ccc(C#CC(=C=C(C#Cc2ccc(C#CC(=C=C(C#Cc3ccc(C#CC(=C=C(C#Cc4ccc(Br)cn4)C(C)(C)C)C(C)(C)C)cn3)C(C)(C)C)C(C)(C)C)cn2)C(C)(C)C)C(C)(C)C)cn1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine?

The InChIKey is CVZGYIQOORTADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H85BrN4/c1-26-60(73(2,3)4)49-64(77(14,15)16)36-44-69-41-30-57(53-82-69)27-33-61(74(5,6)7)50-65(78(17,18)19)37-45-70-42-31-58(54-83-70)28-34-62(75(8,9)10)51-66(79(20,21)22)38-46-71-43-32-59(55-84-71)29-35-63(76(11,12)13)52-67(80(23,24)25)39-47-72-48-40-68(81)56-85-72/h1,30-32,40-43,48,53-56H,2-25H3.

What are the key properties of 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine?

5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine has a molecular weight of 1182.49 g/mol, XLogP of 18.40, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-[3,5-ditert-butyl-7-[6-(3,5-ditert-butylhepta-3,4-dien-1,6-diynyl)-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]-3-pyridinyl]hepta-3,4-dien-1,6-diynyl]pyridine is sourced from PubChem (CID 139247704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).