5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline

C27H12Br2F6N2 — CID 145072708

IUPAC5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline
SMILESFC1(F)c2c(c3c(-c4ccccc4)c(Br)cnc3c3ncc(Br)c(-c4ccccc4)c23)C(F)(F)C1(F)F
InChIInChI=1S/C27H12Br2F6N2/c28-15-11-36-23-19(17(15)13-7-3-1-4-8-13)21-22(26(32,33)27(34,35)25(21,30)31)20-18(14-9-5-2-6-10-14)16(29)12-37-24(20)23/h1-12H
InChIKeyKQWVTGZTPFGUPG-UHFFFAOYSA-N
MW638.20 g/mol
LogP9.47
Rot. Bonds2

About 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline

5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline (PubChem CID 145072708) has the molecular formula C27H12Br2F6N2 and a molecular weight of 638.20 g/mol. Its IUPAC name is 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline.

Molecular Properties

Compound Name5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline
PubChem CID145072708
Molecular FormulaC27H12Br2F6N2
Molecular Weight638.20 g/mol
Exact Mass635.93
IUPAC Name5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline
SMILESFC1(F)c2c(c3c(-c4ccccc4)c(Br)cnc3c3ncc(Br)c(-c4ccccc4)c23)C(F)(F)C1(F)F
InChIInChI=1S/C27H12Br2F6N2/c28-15-11-36-23-19(17(15)13-7-3-1-4-8-13)21-22(26(32,33)27(34,35)25(21,30)31)20-18(14-9-5-2-6-10-14)16(29)12-37-24(20)23/h1-12H
InChIKeyKQWVTGZTPFGUPG-UHFFFAOYSA-N
XLogP9.47
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.20
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline?
The IUPAC name of 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline (CID 145072708) is 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline.
What is the SMILES notation for 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline?
The canonical SMILES for 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline is FC1(F)c2c(c3c(-c4ccccc4)c(Br)cnc3c3ncc(Br)c(-c4ccccc4)c23)C(F)(F)C1(F)F.
What is the InChIKey of 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline?
The InChIKey is KQWVTGZTPFGUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H12Br2F6N2/c28-15-11-36-23-19(17(15)13-7-3-1-4-8-13)21-22(26(32,33)27(34,35)25(21,30)31)20-18(14-9-5-2-6-10-14)16(29)12-37-24(20)23/h1-12H.
What are the key properties of 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline?
5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline has a molecular weight of 638.20 g/mol, XLogP of 9.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-dibromo-1,1,2,2,3,3-hexafluoro-4,11-diphenylcyclopenta[f][1,10]phenanthroline is sourced from PubChem (CID 145072708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).