2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane

C89H116N14Si2 — CID 102517739

About 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane

2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 102517739) has the molecular formula C89H116N14Si2 and a molecular weight of 1438.18 g/mol. Its IUPAC name is 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

• Compound Name: 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane
• PubChem CID: 102517739
• Molecular Formula: C89H116N14Si2
• Molecular Weight: 1438.18 g/mol
• Exact Mass: 1436.90
• IUPAC Name: 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(-c3cn(-c4ccc(-n5cc(-c6ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cn6)nn5)cc4)nn3)ccc2-c2ccc(-c3cn(-c4ccc(-n5cc(-c6ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cn6)nn5)cc4)nn3)cc21
• InChI: InChI=1S/C89H116N14Si2/c1-15-17-19-21-23-25-27-29-31-33-53-89(54-34-32-30-28-26-24-22-20-18-16-2)81-57-73(85-61-100(96-92-85)75-39-43-77(44-40-75)102-63-87(94-98-102)83-49-35-71(59-90-83)51-55-104(65(3)4,66(5)6)67(7)8)37-47-79(81)80-48-38-74(58-82(80)89)86-62-101(97-93-86)76-41-45-78(46-42-76)103-64-88(95-99-103)84-50-36-72(60-91-84)52-56-105(68(9)10,69(11)12)70(13)14/h35-50,57-70H,15-34,53-54H2,1-14H3
• InChIKey: SZGCNHJFJMXINQ-UHFFFAOYSA-N
• XLogP: 23.49
• TPSA: 148.62 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1438.18
LogP ≤ 5	23.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane?

The IUPAC name of 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane (CID 102517739) is 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane.

What is the SMILES notation for 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane?

The canonical SMILES for 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane is CCCCCCCCCCCCC1(CCCCCCCCCCCC)c2cc(-c3cn(-c4ccc(-n5cc(-c6ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cn6)nn5)cc4)nn3)ccc2-c2ccc(-c3cn(-c4ccc(-n5cc(-c6ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cn6)nn5)cc4)nn3)cc21.

What is the InChIKey of 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane?

The InChIKey is SZGCNHJFJMXINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H116N14Si2/c1-15-17-19-21-23-25-27-29-31-33-53-89(54-34-32-30-28-26-24-22-20-18-16-2)81-57-73(85-61-100(96-92-85)75-39-43-77(44-40-75)102-63-87(94-98-102)83-49-35-71(59-90-83)51-55-104(65(3)4,66(5)6)67(7)8)37-47-79(81)80-48-38-74(58-82(80)89)86-62-101(97-93-86)76-41-45-78(46-42-76)103-64-88(95-99-103)84-50-36-72(60-91-84)52-56-105(68(9)10,69(11)12)70(13)14/h35-50,57-70H,15-34,53-54H2,1-14H3.

What are the key properties of 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane?

2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 1438.18 g/mol, XLogP of 23.49, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[1-[4-[4-[9,9-didodecyl-7-[1-[4-[4-[5-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]triazol-1-yl]phenyl]triazol-4-yl]fluoren-2-yl]triazol-1-yl]phenyl]triazol-4-yl]-3-pyridinyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 102517739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).