5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine

C64H44N2O3 — CID 153299420

About 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine

5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine (PubChem CID 153299420) has the molecular formula C64H44N2O3 and a molecular weight of 889.07 g/mol. Its IUPAC name is 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine.

Molecular Properties

• Compound Name: 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine
• PubChem CID: 153299420
• Molecular Formula: C64H44N2O3
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.34
• IUPAC Name: 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(Oc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7cnccc76)cc5)cc4)c4ccccc4-c4cnccc43)ccc2c1
• InChI: InChI=1S/C64H44N2O3/c1-3-5-35-67-53-25-17-43-37-49(19-15-45(43)39-53)63(59-13-9-7-11-55(59)57-41-65-33-31-61(57)63)47-21-27-51(28-22-47)69-52-29-23-48(24-30-52)64(60-14-10-8-12-56(60)58-42-66-34-32-62(58)64)50-20-16-46-40-54(68-36-6-4-2)26-18-44(46)38-50/h7-34,37-42H,35-36H2,1-2H3
• InChIKey: FRFJXCDOMLYYFI-UHFFFAOYSA-N
• XLogP: 14.11
• TPSA: 53.47 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine?

The IUPAC name of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine (CID 153299420) is 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine.

What is the SMILES notation for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine?

The canonical SMILES for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine is CC#CCOc1ccc2cc(C3(c4ccc(Oc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7cnccc76)cc5)cc4)c4ccccc4-c4cnccc43)ccc2c1.

What is the InChIKey of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine?

The InChIKey is FRFJXCDOMLYYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2O3/c1-3-5-35-67-53-25-17-43-37-49(19-15-45(43)39-53)63(59-13-9-7-11-55(59)57-41-65-33-31-61(57)63)47-21-27-51(28-22-47)69-52-29-23-48(24-30-52)64(60-14-10-8-12-56(60)58-42-66-34-32-62(58)64)50-20-16-46-40-54(68-36-6-4-2)26-18-44(46)38-50/h7-34,37-42H,35-36H2,1-2H3.

What are the key properties of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine?

5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine has a molecular weight of 889.07 g/mol, XLogP of 14.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[4-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-c]pyridin-5-yl]phenoxy]phenyl]indeno[1,2-c]pyridine is sourced from PubChem (CID 153299420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).