(1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene

C19H30Br2 — CID 98162598

IUPAC(1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene
SMILESBrC1(Br)[C@H]2CC3=CC[C@@]21CCCCCCCCCCCC3
InChIInChI=1S/C19H30Br2/c20-19(21)17-15-16-11-9-7-5-3-1-2-4-6-8-10-13-18(17,19)14-12-16/h12,17H,1-11,13-15H2/t17-,18-/m0/s1
InChIKeyRJLWWTDGDILRQF-ROUUACIJSA-N
MW418.26 g/mol
LogP7.50
Rot. Bonds

About (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene

(1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene (PubChem CID 98162598) has the molecular formula C19H30Br2 and a molecular weight of 418.26 g/mol. Its IUPAC name is (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene.

Molecular Properties

Compound Name(1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene
PubChem CID98162598
Molecular FormulaC19H30Br2
Molecular Weight418.26 g/mol
Exact Mass416.07
IUPAC Name(1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene
SMILESBrC1(Br)[C@H]2CC3=CC[C@@]21CCCCCCCCCCCC3
InChIInChI=1S/C19H30Br2/c20-19(21)17-15-16-11-9-7-5-3-1-2-4-6-8-10-13-18(17,19)14-12-16/h12,17H,1-11,13-15H2/t17-,18-/m0/s1
InChIKeyRJLWWTDGDILRQF-ROUUACIJSA-N
XLogP7.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.26
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,16R)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene
CID 98162597
bicyclo[5.2.1]dec-7-en-1-ol
CID 71323945
1,8,8-tribromobicyclo[5.1.0]octane
CID 22146558
spiro[13.14]octacosan-28-one
CID 12738452
3-oxabicyclo[5.3.1]undec-7-en-2-one
CID 12585706
1-bromo-1-(1-bromocyclopentyl)cycloheptane
CID 10087590
(1R,6S)-10-bromotricyclo[4.3.1.01,6]decane
CID 14268506
(1S,6aR)-1,2,4,5,6,6a-hexahydropentalen-1-ol
CID 131207368
(1E)-1-cyclohexylcyclodecene
CID 139760930
(1E)-1-cyclohexylcyclododecene
CID 139760943
17-methylidenespiro[2.14]heptadecane
CID 166443518
(1Z)-bicyclo[6.2.1]undec-1-ene
CID 149112398

Frequently Asked Questions

What is the IUPAC name of (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene?
The IUPAC name of (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene (CID 98162598) is (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene.
What is the SMILES notation for (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene?
The canonical SMILES for (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene is BrC1(Br)[C@H]2CC3=CC[C@@]21CCCCCCCCCCCC3.
What is the InChIKey of (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene?
The InChIKey is RJLWWTDGDILRQF-ROUUACIJSA-N. The full InChI is InChI=1S/C19H30Br2/c20-19(21)17-15-16-11-9-7-5-3-1-2-4-6-8-10-13-18(17,19)14-12-16/h12,17H,1-11,13-15H2/t17-,18-/m0/s1.
What are the key properties of (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene?
(1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene has a molecular weight of 418.26 g/mol, XLogP of 7.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,16S)-17,17-dibromotricyclo[12.3.2.01,16]nonadec-14(19)-ene is sourced from PubChem (CID 98162598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).