2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

C71H56O2 — CID 153299356

About 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene

2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (PubChem CID 153299356) has the molecular formula C71H56O2 and a molecular weight of 941.23 g/mol. Its IUPAC name is 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

Molecular Properties

• Compound Name: 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
• PubChem CID: 153299356
• Molecular Formula: C71H56O2
• Molecular Weight: 941.23 g/mol
• Exact Mass: 940.43
• IUPAC Name: 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(Cc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7CCc7ccccc76)cc5)cc4)c4ccccc4CCc4ccccc43)ccc2c1
• InChI: InChI=1S/C71H56O2/c1-3-5-43-72-64-41-33-56-46-62(39-31-58(56)48-64)70(66-19-11-7-15-52(66)27-28-53-16-8-12-20-67(53)70)60-35-23-50(24-36-60)45-51-25-37-61(38-26-51)71(63-40-32-59-49-65(73-44-6-4-2)42-34-57(59)47-63)68-21-13-9-17-54(68)29-30-55-18-10-14-22-69(55)71/h7-26,31-42,46-49H,27-30,43-45H2,1-2H3
• InChIKey: MXRXJSIDNFTYPO-UHFFFAOYSA-N
• XLogP: 15.35
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.23
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?

The IUPAC name of 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene (CID 153299356) is 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene.

What is the SMILES notation for 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?

The canonical SMILES for 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is CC#CCOc1ccc2cc(C3(c4ccc(Cc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7CCc7ccccc76)cc5)cc4)c4ccccc4CCc4ccccc43)ccc2c1.

What is the InChIKey of 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?

The InChIKey is MXRXJSIDNFTYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H56O2/c1-3-5-43-72-64-41-33-56-46-62(39-31-58(56)48-64)70(66-19-11-7-15-52(66)27-28-53-16-8-12-20-67(53)70)60-35-23-50(24-36-60)45-51-25-37-61(38-26-51)71(63-40-32-59-49-65(73-44-6-4-2)42-34-57(59)47-63)68-21-13-9-17-54(68)29-30-55-18-10-14-22-69(55)71/h7-26,31-42,46-49H,27-30,43-45H2,1-2H3.

What are the key properties of 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene?

2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene has a molecular weight of 941.23 g/mol, XLogP of 15.35, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]methyl]phenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene is sourced from PubChem (CID 153299356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).