3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium

C27H30Br2F4IrN6-4 — CID 58792964

IUPAC3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium
SMILESC=[n+]1c(Br)nn(CC(C)C)/c1=C1/[C-]=C[C-](F)C=C1F.CC(C)Cn1nc(Br)nc1-c1[c-]cc(F)cc1F.[CH3-].[CH3-].[Ir]
InChIInChI=1S/C13H13BrF2N3.C12H11BrF2N3.2CH3.Ir/c1-8(2)7-19-12(18(3)13(14)17-19)10-5-4-9(15)6-11(10)16;1-7(2)6-18-11(16-12(13)17-18)9-4-3-8(14)5-10(9)15;;;/h4,6,8H,3,7H2,1-2H3;3,5,7H,6H2,1-2H3;2*1H3;/q4*-1;/b12-10-;;;;
InChIKeyBFGACBMACGPVGQ-DWRCFZOHSA-N
MW866.60 g/mol
LogP6.45
Rot. Bonds5

About 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium

3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium (PubChem CID 58792964) has the molecular formula C27H30Br2F4IrN6-4 and a molecular weight of 866.60 g/mol. Its IUPAC name is 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium.

Molecular Properties

Compound Name3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium
PubChem CID58792964
Molecular FormulaC27H30Br2F4IrN6-4
Molecular Weight866.60 g/mol
Exact Mass865.05
IUPAC Name3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium
SMILESC=[n+]1c(Br)nn(CC(C)C)/c1=C1/[C-]=C[C-](F)C=C1F.CC(C)Cn1nc(Br)nc1-c1[c-]cc(F)cc1F.[CH3-].[CH3-].[Ir]
InChIInChI=1S/C13H13BrF2N3.C12H11BrF2N3.2CH3.Ir/c1-8(2)7-19-12(18(3)13(14)17-19)10-5-4-9(15)6-11(10)16;1-7(2)6-18-11(16-12(13)17-18)9-4-3-8(14)5-10(9)15;;;/h4,6,8H,3,7H2,1-2H3;3,5,7H,6H2,1-2H3;2*1H3;/q4*-1;/b12-10-;;;;
InChIKeyBFGACBMACGPVGQ-DWRCFZOHSA-N
XLogP6.45
TPSA54.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.60
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-Bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;iridium
CID 59165279
CID 145723061
CID 145723061
CID 145723063
CID 145723063

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium?
The IUPAC name of 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium (CID 58792964) is 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium.
What is the SMILES notation for 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium?
The canonical SMILES for 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium is C=[n+]1c(Br)nn(CC(C)C)/c1=C1/[C-]=C[C-](F)C=C1F.CC(C)Cn1nc(Br)nc1-c1[c-]cc(F)cc1F.[CH3-].[CH3-].[Ir].
What is the InChIKey of 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium?
The InChIKey is BFGACBMACGPVGQ-DWRCFZOHSA-N. The full InChI is InChI=1S/C13H13BrF2N3.C12H11BrF2N3.2CH3.Ir/c1-8(2)7-19-12(18(3)13(14)17-19)10-5-4-9(15)6-11(10)16;1-7(2)6-18-11(16-12(13)17-18)9-4-3-8(14)5-10(9)15;;;/h4,6,8H,3,7H2,1-2H3;3,5,7H,6H2,1-2H3;2*1H3;/q4*-1;/b12-10-;;;;.
What are the key properties of 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium?
3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium has a molecular weight of 866.60 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2,4-difluorobenzene-6-id-1-yl)-1-(2-methylpropyl)-1,2,4-triazole;(5Z)-3-bromo-5-(2,4-difluorocyclohexa-2,5-dien-1-ylidene)-4-methylidene-1-(2-methylpropyl)-1,2,4-triazol-4-ium;carbanide;iridium is sourced from PubChem (CID 58792964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).