1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane

C30H42Br2F18 — CID 130221393

IUPAC1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(CCCCCCCCCBr)C(CCCCCCCCCBr)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H42Br2F18/c31-17-13-9-5-1-3-7-11-15-21(19-23(33,34)25(37,38)27(41,42)29(45,46)47)22(16-12-8-4-2-6-10-14-18-32)20-24(35,36)26(39,40)28(43,44)30(48,49)50/h21-22H,1-20H2
InChIKeySHUPUBIDYZHJQD-UHFFFAOYSA-N
MW904.44 g/mol
LogP14.97
Rot. Bonds27

About 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane

1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane (PubChem CID 130221393) has the molecular formula C30H42Br2F18 and a molecular weight of 904.44 g/mol. Its IUPAC name is 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane.

Molecular Properties

Compound Name1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane
PubChem CID130221393
Molecular FormulaC30H42Br2F18
Molecular Weight904.44 g/mol
Exact Mass902.14
IUPAC Name1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(CCCCCCCCCBr)C(CCCCCCCCCBr)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C30H42Br2F18/c31-17-13-9-5-1-3-7-11-15-21(19-23(33,34)25(37,38)27(41,42)29(45,46)47)22(16-12-8-4-2-6-10-14-18-32)20-24(35,36)26(39,40)28(43,44)30(48,49)50/h21-22H,1-20H2
InChIKeySHUPUBIDYZHJQD-UHFFFAOYSA-N
XLogP14.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.44
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

10-(2,2,4,4,5,5,5-heptafluoropentyl)-11-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane-1,20-diol
CID 138631372
14-bromo-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorotetradecane
CID 59389719
[(10S,11R)-13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptadecafluoro-10-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-11-(9-phosphonononyl)icosyl]phosphonic acid
CID 172674883
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,33,33,34,34,35,35,36,36,37,37,38,38,39,39,40,40,41,41,42,42,42-dotetracontafluoro-12,31-diiododotetracontane
CID 165366348
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-tetratriacontafluoro-10,15-diiodotetracosane
CID 138396333
8,8,9,9,10,10,11,11,12,12,13,13,13-tridecafluorotridecane-1,6-diol
CID 162348481
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-9-iodopentadecane
CID 13299952
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodooctacosane
CID 138396315
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-iodotriacontane
CID 138396319
14-bromo-1,1,1,2,2-pentafluorotetradecane-5-thiol
CID 87371241
1,1,1,2,2,3,3,4,4,5,5,6,6,13,13,14,14,15,15,16,16,17,17,18,18,18-hexacosafluoro-8,11-diiodooctadecane
CID 138396324
12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,19-heptadecafluorononadec-1-en-10-ol
CID 154477198

Frequently Asked Questions

What is the IUPAC name of 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane?
The IUPAC name of 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane (CID 130221393) is 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane.
What is the SMILES notation for 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane?
The canonical SMILES for 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(CCCCCCCCCBr)C(CCCCCCCCCBr)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane?
The InChIKey is SHUPUBIDYZHJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42Br2F18/c31-17-13-9-5-1-3-7-11-15-21(19-23(33,34)25(37,38)27(41,42)29(45,46)47)22(16-12-8-4-2-6-10-14-18-32)20-24(35,36)26(39,40)28(43,44)30(48,49)50/h21-22H,1-20H2.
What are the key properties of 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane?
1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane has a molecular weight of 904.44 g/mol, XLogP of 14.97, 27 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,20-dibromo-10,11-bis(2,2,3,3,4,4,5,5,5-nonafluoropentyl)icosane is sourced from PubChem (CID 130221393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).