3-(5,14-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 90801261

IUPAC3-(5,14-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)ccc2CCc2ccc(Br)cc21
InChIInChI=1S/C20H21Br2N/c1-23(2)11-3-4-18-19-12-16(21)9-7-14(19)5-6-15-8-10-17(22)13-20(15)18/h4,7-10,12-13H,3,5-6,11H2,1-2H3
InChIKeyXDFKQAADHCJIEA-UHFFFAOYSA-N
MW435.20 g/mol
LogP5.69
Rot. Bonds3

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

3-(5,14-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 90801261) has the molecular formula C20H21Br2N and a molecular weight of 435.20 g/mol. Its IUPAC name is 3-(5,14-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-(5,14-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine
PubChem CID90801261
Molecular FormulaC20H21Br2N
Molecular Weight435.20 g/mol
Exact Mass433.00
IUPAC Name3-(5,14-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)ccc2CCc2ccc(Br)cc21
InChIInChI=1S/C20H21Br2N/c1-23(2)11-3-4-18-19-12-16(21)9-7-14(19)5-6-15-8-10-17(22)13-20(15)18/h4,7-10,12-13H,3,5-6,11H2,1-2H3
InChIKeyXDFKQAADHCJIEA-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-(5,14-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-(5,14-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-(5,14-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine (CID 90801261) is 3-(5,14-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-(5,14-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-(5,14-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)ccc2CCc2ccc(Br)cc21.
What is the InChIKey of 3-(5,14-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 XDFKQAADHCJIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2N/c1-23(2)11-3-4-18-19-12-16(21)9-7-14(19)5-6-15-8-10-17(22)13-20(15)18/h4,7-10,12-13H,3,5-6,11H2,1-2H3.
What are the key properties of 3-(5,14-dibromo-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenylidene)-N,N-dimethylpropan-1-amine?
3-(5,14-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-(5,14-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 90801261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).