2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene

C33H14Br2F34 — CID 87276004

IUPAC2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C33H14Br2F34/c34-11-1-3-13-14-4-2-12(35)10-16(14)17(15(13)9-11,5-7-18(36,37)20(40,41)22(44,45)24(48,49)26(52,53)28(56,57)30(60,61)32(64,65)66)6-8-19(38,39)21(42,43)23(46,47)25(50,51)27(54,55)29(58,59)31(62,63)33(67,68)69/h1-4,9-10H,5-8H2
InChIKeyPMBHOVVLWMXHBZ-UHFFFAOYSA-N
MW1216.21 g/mol
LogP17.06
Rot. Bonds18

About 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene

2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene (PubChem CID 87276004) has the molecular formula C33H14Br2F34 and a molecular weight of 1216.21 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene
PubChem CID87276004
Molecular FormulaC33H14Br2F34
Molecular Weight1216.21 g/mol
Exact Mass1213.89
IUPAC Name2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C33H14Br2F34/c34-11-1-3-13-14-4-2-12(35)10-16(14)17(15(13)9-11,5-7-18(36,37)20(40,41)22(44,45)24(48,49)26(52,53)28(56,57)30(60,61)32(64,65)66)6-8-19(38,39)21(42,43)23(46,47)25(50,51)27(54,55)29(58,59)31(62,63)33(67,68)69/h1-4,9-10H,5-8H2
InChIKeyPMBHOVVLWMXHBZ-UHFFFAOYSA-N
XLogP17.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001216.21
LogP ≤ 517.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene (CID 87276004) is 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC1(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene?
The InChIKey is PMBHOVVLWMXHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14Br2F34/c34-11-1-3-13-14-4-2-12(35)10-16(14)17(15(13)9-11,5-7-18(36,37)20(40,41)22(44,45)24(48,49)26(52,53)28(56,57)30(60,61)32(64,65)66)6-8-19(38,39)21(42,43)23(46,47)25(50,51)27(54,55)29(58,59)31(62,63)33(67,68)69/h1-4,9-10H,5-8H2.
What are the key properties of 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene?
2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene has a molecular weight of 1216.21 g/mol, XLogP of 17.06, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)fluorene is sourced from PubChem (CID 87276004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).