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

C18H15Br — CID 154602759

IUPAC2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILES[2H]C(=C1c2ccccc2C=Cc2ccccc21)C([2H])([2H])C([2H])([2H])Br
InChIInChI=1S/C18H15Br/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-12H,5,13H2/i5D2,10D,13D2
InChIKeyGNKCQOOXORIZGS-VAYQVZCYSA-N
MW316.25 g/mol
LogP5.39
Rot. Bonds2

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

2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene (PubChem CID 154602759) has the molecular formula C18H15Br and a molecular weight of 316.25 g/mol. Its IUPAC name is 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene.

Molecular Properties

Compound Name2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
PubChem CID154602759
Molecular FormulaC18H15Br
Molecular Weight316.25 g/mol
Exact Mass315.07
IUPAC Name2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
SMILES[2H]C(=C1c2ccccc2C=Cc2ccccc21)C([2H])([2H])C([2H])([2H])Br
InChIInChI=1S/C18H15Br/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-12H,5,13H2/i5D2,10D,13D2
InChIKeyGNKCQOOXORIZGS-VAYQVZCYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.25
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene with MolForge

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Related Compounds

2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 22998984
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propyl]-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 163322068
bis(N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine);hydrochloride
CID 69259794
2-amino-7-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)heptanoic acid
CID 67906959
(8Z)-pentacyclo[14.8.0.02,7.010,15.018,23]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
CID 177396805
tetracyclo[12.4.0.02,5.06,11]octadeca-1(18),2(5),6,8,10,12,14,16-octaene-3,4-dione
CID 71438939
tricyclo[14.4.0.02,7]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 123254733
(14Z)-3-(bromomethyl)-6-(dibromomethyl)tetracyclo[14.4.0.02,7.08,13]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 134866266
(2E)-2-inden-1-ylidene-N,N-dimethylethanamine
CID 6509875
(1Z)-1-[[4-[4-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]phenyl]anilino]methylidene]naphthalen-2-one
CID 6610966
1-methyl-4-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)ethylidene]piperidine
CID 15818607
2-propan-2-ylidenetricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 14290121

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The IUPAC name of 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene (CID 154602759) is 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene.
What is the SMILES notation for 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The canonical SMILES for 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene is [2H]C(=C1c2ccccc2C=Cc2ccccc21)C([2H])([2H])C([2H])([2H])Br.
What is the InChIKey of 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
The InChIKey is GNKCQOOXORIZGS-VAYQVZCYSA-N. The full InChI is InChI=1S/C18H15Br/c19-13-5-10-18-16-8-3-1-6-14(16)11-12-15-7-2-4-9-17(15)18/h1-4,6-12H,5,13H2/i5D2,10D,13D2.
What are the key properties of 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene?
2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene has a molecular weight of 316.25 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-1,2,2,3,3-pentadeuteriopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene is sourced from PubChem (CID 154602759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).