5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C14H15Br2Cl2N5 — CID 169373941

IUPAC5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2c(Br)cc(Br)c(Cl)c2Cl)C(N)=N1
InChIInChI=1S/C14H15Br2Cl2N5/c15-7-6-8(16)11(10(18)9(7)17)23-13(20)21-12(19)22-14(23)4-2-1-3-5-14/h6H,1-5H2,(H4,19,20,21,22)
InChIKeySDPFJIPLMVHLKH-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.63
Rot. Bonds1

About 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169373941) has the molecular formula C14H15Br2Cl2N5 and a molecular weight of 484.02 g/mol. Its IUPAC name is 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169373941
Molecular FormulaC14H15Br2Cl2N5
Molecular Weight484.02 g/mol
Exact Mass480.91
IUPAC Name5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2c(Br)cc(Br)c(Cl)c2Cl)C(N)=N1
InChIInChI=1S/C14H15Br2Cl2N5/c15-7-6-8(16)11(10(18)9(7)17)23-13(20)21-12(19)22-14(23)4-2-1-3-5-14/h6H,1-5H2,(H4,19,20,21,22)
InChIKeySDPFJIPLMVHLKH-UHFFFAOYSA-N
XLogP4.63
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169373941) is 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2c(Br)cc(Br)c(Cl)c2Cl)C(N)=N1.
What is the InChIKey of 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is SDPFJIPLMVHLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2Cl2N5/c15-7-6-8(16)11(10(18)9(7)17)23-13(20)21-12(19)22-14(23)4-2-1-3-5-14/h6H,1-5H2,(H4,19,20,21,22).
What are the key properties of 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 484.02 g/mol, XLogP of 4.63, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dibromo-2,3-dichlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169373941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).