9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene

C64H44O2 — CID 177277241

About 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene

9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene (PubChem CID 177277241) has the molecular formula C64H44O2 and a molecular weight of 845.05 g/mol. Its IUPAC name is 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene.

Molecular Properties

• Compound Name: 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene
• PubChem CID: 177277241
• Molecular Formula: C64H44O2
• Molecular Weight: 845.05 g/mol
• Exact Mass: 844.33
• IUPAC Name: 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene
• SMILES: C#CCOC1=Cc2ccc(C3(c4ccc(-c5ccc(C6(c7ccc8cc(OCC#C)ccc8c7)c7ccccc7-c7ccccc76)cc5)cc4)c4ccccc4-c4ccccc43)cc2CC1
• InChI: InChI=1S/C64H44O2/c1-3-37-65-53-35-27-45-39-51(33-25-47(45)41-53)63(59-17-9-5-13-55(59)56-14-6-10-18-60(56)63)49-29-21-43(22-30-49)44-23-31-50(32-24-44)64(61-19-11-7-15-57(61)58-16-8-12-20-62(58)64)52-34-26-48-42-54(66-38-4-2)36-28-46(48)40-52/h1-2,5-27,29-35,39-42H,28,36-38H2
• InChIKey: VENTUYXDLCNOLX-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.05
LogP ≤ 5	14.18
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 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene?

The IUPAC name of 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene (CID 177277241) is 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene.

What is the SMILES notation for 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene?

The canonical SMILES for 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene is C#CCOC1=Cc2ccc(C3(c4ccc(-c5ccc(C6(c7ccc8cc(OCC#C)ccc8c7)c7ccccc7-c7ccccc76)cc5)cc4)c4ccccc4-c4ccccc43)cc2CC1.

What is the InChIKey of 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene?

The InChIKey is VENTUYXDLCNOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44O2/c1-3-37-65-53-35-27-45-39-51(33-25-47(45)41-53)63(59-17-9-5-13-55(59)56-14-6-10-18-60(56)63)49-29-21-43(22-30-49)44-23-31-50(32-24-44)64(61-19-11-7-15-57(61)58-16-8-12-20-62(58)64)52-34-26-48-42-54(66-38-4-2)36-28-46(48)40-52/h1-2,5-27,29-35,39-42H,28,36-38H2.

What are the key properties of 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene?

9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene has a molecular weight of 845.05 g/mol, XLogP of 14.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene is sourced from PubChem (CID 177277241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).