3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine

C20H21Br2N — CID 91434989

IUPAC3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC=C1c2cc(Br)ccc2CCc2c(Br)cccc21
InChIInChI=1S/C20H21Br2N/c1-23(2)12-4-6-17-16-5-3-7-20(22)18(16)11-9-14-8-10-15(21)13-19(14)17/h3,5-8,10,13H,4,9,11-12H2,1-2H3
InChIKeyDVQYFCACIRVWCI-UHFFFAOYSA-N
MW435.20 g/mol
LogP5.69
Rot. Bonds3

About 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine

3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine (PubChem CID 91434989) has the molecular formula C20H21Br2N and a molecular weight of 435.20 g/mol. Its IUPAC name is 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine
PubChem CID91434989
Molecular FormulaC20H21Br2N
Molecular Weight435.20 g/mol
Exact Mass433.00
IUPAC Name3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC=C1c2cc(Br)ccc2CCc2c(Br)cccc21
InChIInChI=1S/C20H21Br2N/c1-23(2)12-4-6-17-16-5-3-7-20(22)18(16)11-9-14-8-10-15(21)13-19(14)17/h3,5-8,10,13H,4,9,11-12H2,1-2H3
InChIKeyDVQYFCACIRVWCI-UHFFFAOYSA-N
XLogP5.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.20
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

Analyze 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine (CID 91434989) is 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine is CN(C)CCC=C1c2cc(Br)ccc2CCc2c(Br)cccc21.
What is the InChIKey of 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is DVQYFCACIRVWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N/c1-23(2)12-4-6-17-16-5-3-7-20(22)18(16)11-9-14-8-10-15(21)13-19(14)17/h3,5-8,10,13H,4,9,11-12H2,1-2H3.
What are the key properties of 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine?
3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 435.20 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,12-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 91434989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).