2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene

C38H34Br2 — CID 58282031

IUPAC2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene
SMILESC=C/C=C/CCCCc1cccc(C2(c3cccc(C/C=C/C=C)c3)c3cc(Br)ccc3-c3ccc(Br)cc32)c1
InChIInChI=1S/C38H34Br2/c1-3-5-7-8-9-11-15-29-17-13-19-31(25-29)38(30-18-12-16-28(24-30)14-10-6-4-2)36-26-32(39)20-22-34(36)35-23-21-33(40)27-37(35)38/h3-7,10,12-13,16-27H,1-2,8-9,11,14-15H2/b7-5+,10-6+
InChIKeyFSRWBOTUVGPDPT-YLNKAEQOSA-N
MW650.50 g/mol
LogP11.31
Rot. Bonds11

About 2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene

2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene (PubChem CID 58282031) has the molecular formula C38H34Br2 and a molecular weight of 650.50 g/mol. Its IUPAC name is 2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene.

Molecular Properties

Compound Name2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene
PubChem CID58282031
Molecular FormulaC38H34Br2
Molecular Weight650.50 g/mol
Exact Mass648.10
IUPAC Name2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene
SMILESC=C/C=C/CCCCc1cccc(C2(c3cccc(C/C=C/C=C)c3)c3cc(Br)ccc3-c3ccc(Br)cc32)c1
InChIInChI=1S/C38H34Br2/c1-3-5-7-8-9-11-15-29-17-13-19-31(25-29)38(30-18-12-16-28(24-30)14-10-6-4-2)36-26-32(39)20-22-34(36)35-23-21-33(40)27-37(35)38/h3-7,10,12-13,16-27H,1-2,8-9,11,14-15H2/b7-5+,10-6+
InChIKeyFSRWBOTUVGPDPT-YLNKAEQOSA-N
XLogP11.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.50
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene?
The IUPAC name of 2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene (CID 58282031) is 2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene.
What is the SMILES notation for 2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene?
The canonical SMILES for 2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene is C=C/C=C/CCCCc1cccc(C2(c3cccc(C/C=C/C=C)c3)c3cc(Br)ccc3-c3ccc(Br)cc32)c1.
What is the InChIKey of 2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene?
The InChIKey is FSRWBOTUVGPDPT-YLNKAEQOSA-N. The full InChI is InChI=1S/C38H34Br2/c1-3-5-7-8-9-11-15-29-17-13-19-31(25-29)38(30-18-12-16-28(24-30)14-10-6-4-2)36-26-32(39)20-22-34(36)35-23-21-33(40)27-37(35)38/h3-7,10,12-13,16-27H,1-2,8-9,11,14-15H2/b7-5+,10-6+.
What are the key properties of 2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene?
2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene has a molecular weight of 650.50 g/mol, XLogP of 11.31, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9-[3-[(5E)-octa-5,7-dienyl]phenyl]-9-[3-[(2E)-penta-2,4-dienyl]phenyl]fluorene is sourced from PubChem (CID 58282031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).