6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid

C25H34Br2O6P2 — CID 141174107

IUPAC6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid
SMILESO=P(O)(O)CCCCCCC1(CCCCCCP(=O)(O)O)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C25H34Br2O6P2/c26-19-9-11-21-22-12-10-20(27)18-24(22)25(23(21)17-19,13-5-1-3-7-15-34(28,29)30)14-6-2-4-8-16-35(31,32)33/h9-12,17-18H,1-8,13-16H2,(H2,28,29,30)(H2,31,32,33)
InChIKeyOPRNZBBSKXLMGL-UHFFFAOYSA-N
MW652.30 g/mol
LogP7.73
Rot. Bonds14

About 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid

6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid (PubChem CID 141174107) has the molecular formula C25H34Br2O6P2 and a molecular weight of 652.30 g/mol. Its IUPAC name is 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid.

Molecular Properties

Compound Name6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid
PubChem CID141174107
Molecular FormulaC25H34Br2O6P2
Molecular Weight652.30 g/mol
Exact Mass650.02
IUPAC Name6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid
SMILESO=P(O)(O)CCCCCCC1(CCCCCCP(=O)(O)O)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C25H34Br2O6P2/c26-19-9-11-21-22-12-10-20(27)18-24(22)25(23(21)17-19,13-5-1-3-7-15-34(28,29)30)14-6-2-4-8-16-35(31,32)33/h9-12,17-18H,1-8,13-16H2,(H2,28,29,30)(H2,31,32,33)
InChIKeyOPRNZBBSKXLMGL-UHFFFAOYSA-N
XLogP7.73
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.30
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2,7-dibromo-9-(6-hydroxyhexyl)fluoren-9-yl]hexan-1-ol
CID 86231316
2,7-dibromo-9,9-bis(8-bromooctyl)fluorene
CID 58274129
2,7-dibromo-9,9-bis(6-bromohexyl)fluorene;ethane
CID 143104175
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
3-[2,7-diphenyl-9-(3-phosphonopropyl)fluoren-9-yl]propylphosphonic acid
CID 102581615
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
ethyl 6-[2,7-dibromo-9-(6-ethoxy-6-oxohexyl)fluoren-9-yl]hexanoate
CID 122396592
2,8-dibromo-6,6,12,12-tetrakis(3-bromopropyl)indeno[1,2-b]fluorene
CID 137443816
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
2-bromo-9,9-dihexylfluorene
CID 18674600
2,7-dibromo-9,9-bis(2-bromoethyl)fluorene
CID 68813933

Frequently Asked Questions

What is the IUPAC name of 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid?
The IUPAC name of 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid (CID 141174107) is 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid.
What is the SMILES notation for 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid?
The canonical SMILES for 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid is O=P(O)(O)CCCCCCC1(CCCCCCP(=O)(O)O)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid?
The InChIKey is OPRNZBBSKXLMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34Br2O6P2/c26-19-9-11-21-22-12-10-20(27)18-24(22)25(23(21)17-19,13-5-1-3-7-15-34(28,29)30)14-6-2-4-8-16-35(31,32)33/h9-12,17-18H,1-8,13-16H2,(H2,28,29,30)(H2,31,32,33).
What are the key properties of 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid?
6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid has a molecular weight of 652.30 g/mol, XLogP of 7.73, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,7-dibromo-9-(6-phosphonohexyl)fluoren-9-yl]hexylphosphonic acid is sourced from PubChem (CID 141174107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).