2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene

C37H32Br2O2 — CID 58282086

IUPAC2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene
SMILESC=C/C=C/CCCOc1ccc(C2(c3ccc(OC/C=C/C=C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C37H32Br2O2/c1-3-5-7-8-10-24-41-32-19-13-28(14-20-32)37(27-11-17-31(18-12-27)40-23-9-6-4-2)35-25-29(38)15-21-33(35)34-22-16-30(39)26-36(34)37/h3-7,9,11-22,25-26H,1-2,8,10,23-24H2/b7-5+,9-6+
InChIKeyAGRLDDDANBPOBY-PDTNFJSOSA-N
MW668.47 g/mol
LogP10.60
Rot. Bonds12

About 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene

2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene (PubChem CID 58282086) has the molecular formula C37H32Br2O2 and a molecular weight of 668.47 g/mol. Its IUPAC name is 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene.

Molecular Properties

Compound Name2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene
PubChem CID58282086
Molecular FormulaC37H32Br2O2
Molecular Weight668.47 g/mol
Exact Mass666.08
IUPAC Name2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene
SMILESC=C/C=C/CCCOc1ccc(C2(c3ccc(OC/C=C/C=C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C37H32Br2O2/c1-3-5-7-8-10-24-41-32-19-13-28(14-20-32)37(27-11-17-31(18-12-27)40-23-9-6-4-2)35-25-29(38)15-21-33(35)34-22-16-30(39)26-36(34)37/h3-7,9,11-22,25-26H,1-2,8,10,23-24H2/b7-5+,9-6+
InChIKeyAGRLDDDANBPOBY-PDTNFJSOSA-N
XLogP10.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.47
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene?
The IUPAC name of 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene (CID 58282086) is 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene.
What is the SMILES notation for 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene?
The canonical SMILES for 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene is C=C/C=C/CCCOc1ccc(C2(c3ccc(OC/C=C/C=C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene?
The InChIKey is AGRLDDDANBPOBY-PDTNFJSOSA-N. The full InChI is InChI=1S/C37H32Br2O2/c1-3-5-7-8-10-24-41-32-19-13-28(14-20-32)37(27-11-17-31(18-12-27)40-23-9-6-4-2)35-25-29(38)15-21-33(35)34-22-16-30(39)26-36(34)37/h3-7,9,11-22,25-26H,1-2,8,10,23-24H2/b7-5+,9-6+.
What are the key properties of 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene?
2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene has a molecular weight of 668.47 g/mol, XLogP of 10.60, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene is sourced from PubChem (CID 58282086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).