5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline

C69H54N2O2 — CID 153299447

About 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline

5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline (PubChem CID 153299447) has the molecular formula C69H54N2O2 and a molecular weight of 943.20 g/mol. Its IUPAC name is 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline.

Molecular Properties

• Compound Name: 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline
• PubChem CID: 153299447
• Molecular Formula: C69H54N2O2
• Molecular Weight: 943.20 g/mol
• Exact Mass: 942.42
• IUPAC Name: 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(C(C)(C)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7Cc7cnccc76)cc5)cc4)c4ccccc4Cc4cnccc43)ccc2c1
• InChI: InChI=1S/C69H54N2O2/c1-5-7-37-72-61-31-19-47-41-59(21-17-49(47)43-61)68(63-15-11-9-13-51(63)39-53-45-70-35-33-65(53)68)57-27-23-55(24-28-57)67(3,4)56-25-29-58(30-26-56)69(64-16-12-10-14-52(64)40-54-46-71-36-34-66(54)69)60-22-18-50-44-62(73-38-8-6-2)32-20-48(50)42-60/h9-36,41-46H,37-40H2,1-4H3
• InChIKey: AIRGPDORENEQQM-UHFFFAOYSA-N
• XLogP: 14.49
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.20
LogP ≤ 5	14.49
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-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline?

The IUPAC name of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline (CID 153299447) is 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline.

What is the SMILES notation for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline?

The canonical SMILES for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline is CC#CCOc1ccc2cc(C3(c4ccc(C(C)(C)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7Cc7cnccc76)cc5)cc4)c4ccccc4Cc4cnccc43)ccc2c1.

What is the InChIKey of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline?

The InChIKey is AIRGPDORENEQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H54N2O2/c1-5-7-37-72-61-31-19-47-41-59(21-17-49(47)43-61)68(63-15-11-9-13-51(63)39-53-45-70-35-33-65(53)68)57-27-23-55(24-28-57)67(3,4)56-25-29-58(30-26-56)69(64-16-12-10-14-52(64)40-54-46-71-36-34-66(54)69)60-22-18-50-44-62(73-38-8-6-2)32-20-48(50)42-60/h9-36,41-46H,37-40H2,1-4H3.

What are the key properties of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline?

5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline has a molecular weight of 943.20 g/mol, XLogP of 14.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[2-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10H-benzo[g]isoquinolin-5-yl]phenyl]propan-2-yl]phenyl]-10H-benzo[g]isoquinoline is sourced from PubChem (CID 153299447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).