1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

C20H18BrN — CID 44814805

IUPAC1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
SMILESBrN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C20H18BrN/c21-22-13-11-17(12-14-22)20-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)20/h1-10H,11-14H2
InChIKeyRRAJEHSRWSBNFI-UHFFFAOYSA-N
MW352.27 g/mol
LogP5.38
Rot. Bonds

About 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine

1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine (PubChem CID 44814805) has the molecular formula C20H18BrN and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine.

Molecular Properties

Compound Name1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
PubChem CID44814805
Molecular FormulaC20H18BrN
Molecular Weight352.27 g/mol
Exact Mass351.06
IUPAC Name1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
SMILESBrN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChIInChI=1S/C20H18BrN/c21-22-13-11-17(12-14-22)20-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)20/h1-10H,11-14H2
InChIKeyRRAJEHSRWSBNFI-UHFFFAOYSA-N
XLogP5.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.27
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-(5-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine
CID 23343659
4-(5-iodo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-1-methylpiperidine
CID 23343663
4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]aniline
CID 19792635
1-hexyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990729
1-octyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990752
4-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]methyl]pyridine;dihydrochloride
CID 22991012
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidine
CID 22990695
1-[(3-methylphenyl)methyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 19792618
2-(1-methylpiperidin-4-ylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carbonitrile
CID 15165712
4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 139802276
1-phenyl-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propan-1-one;hydrochloride
CID 22990895
1-[3-(benzenesulfinyl)propyl]-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine
CID 22990904

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?
The IUPAC name of 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine (CID 44814805) is 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine.
What is the SMILES notation for 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?
The canonical SMILES for 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine is BrN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.
What is the InChIKey of 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?
The InChIKey is RRAJEHSRWSBNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN/c21-22-13-11-17(12-14-22)20-18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)20/h1-10H,11-14H2.
What are the key properties of 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine?
1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine has a molecular weight of 352.27 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidine is sourced from PubChem (CID 44814805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).