5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione

C72H54N2O8 — CID 170199729

About 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione

5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione (PubChem CID 170199729) has the molecular formula C72H54N2O8 and a molecular weight of 1075.23 g/mol. Its IUPAC name is 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione
• PubChem CID: 170199729
• Molecular Formula: C72H54N2O8
• Molecular Weight: 1075.23 g/mol
• Exact Mass: 1074.39
• IUPAC Name: 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione
• SMILES: C#CCOC(=C)/C=C\c1c(C)cccc1N1C(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc7c(c6)C(=O)N(c6cccc(CC(C)C)c6/C=C\C(=C)OCC#C)C7=O)cc5)c5ccccc5-c5ccccc54)cc3)cc2C1=O
• InChI: InChI=1S/C72H54N2O8/c1-8-40-79-47(6)24-36-56-46(5)16-14-22-66(56)73-68(75)60-38-34-54(43-62(60)70(73)77)81-52-30-26-50(27-31-52)72(64-20-12-10-18-58(64)59-19-11-13-21-65(59)72)51-28-32-53(33-29-51)82-55-35-39-61-63(44-55)71(78)74(69(61)76)67-23-15-17-49(42-45(3)4)57(67)37-25-48(7)80-41-9-2/h1-2,10-39,43-45H,6-7,40-42H2,3-5H3/b36-24-,37-25-
• InChIKey: WKLRYDBXEIDELA-GPEZSHSTSA-N
• XLogP: 15.10
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.23
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione (CID 170199729) is 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione is C#CCOC(=C)/C=C\c1c(C)cccc1N1C(=O)c2ccc(Oc3ccc(C4(c5ccc(Oc6ccc7c(c6)C(=O)N(c6cccc(CC(C)C)c6/C=C\C(=C)OCC#C)C7=O)cc5)c5ccccc5-c5ccccc54)cc3)cc2C1=O.

What is the InChIKey of 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione?

The InChIKey is WKLRYDBXEIDELA-GPEZSHSTSA-N. The full InChI is InChI=1S/C72H54N2O8/c1-8-40-79-47(6)24-36-56-46(5)16-14-22-66(56)73-68(75)60-38-34-54(43-62(60)70(73)77)81-52-30-26-50(27-31-52)72(64-20-12-10-18-58(64)59-19-11-13-21-65(59)72)51-28-32-53(33-29-51)82-55-35-39-61-63(44-55)71(78)74(69(61)76)67-23-15-17-49(42-45(3)4)57(67)37-25-48(7)80-41-9-2/h1-2,10-39,43-45H,6-7,40-42H2,3-5H3/b36-24-,37-25-.

What are the key properties of 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione?

5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione has a molecular weight of 1075.23 g/mol, XLogP of 15.10, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[9-[4-[2-[3-(2-methylpropyl)-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]fluoren-9-yl]phenoxy]-2-[3-methyl-2-[(1Z)-3-prop-2-ynoxybuta-1,3-dienyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 170199729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).