(6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate

C28H36Br2CrF6N2O2P- — CID 11377774

IUPAC(6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate
SMILESCC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(Br)C2=O)C(=O)C(Br)=C1.F[P-](F)(F)(F)(F)F.[Cr]
InChIInChI=1S/C28H36Br2N2O2.Cr.F6P/c1-27(2,3)19-11-17(25(33)21(29)13-19)15-31-23-9-7-8-10-24(23)32-16-18-12-20(28(4,5)6)14-22(30)26(18)34;;1-7(2,3,4,5)6/h11-16,23-24,31-32H,7-10H2,1-6H3;;/q;;-1/b17-15-,18-16-;;/t23-,24-;;/m1../s1
InChIKeyMPGFSMKKJZXXNL-BIKLVGTKSA-N
MW789.37 g/mol
LogP10.29
Rot. Bonds4

About (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate

(6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate (PubChem CID 11377774) has the molecular formula C28H36Br2CrF6N2O2P- and a molecular weight of 789.37 g/mol. Its IUPAC name is (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate.

Molecular Properties

Compound Name(6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate
PubChem CID11377774
Molecular FormulaC28H36Br2CrF6N2O2P-
Molecular Weight789.37 g/mol
Exact Mass787.02
IUPAC Name(6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate
SMILESCC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(Br)C2=O)C(=O)C(Br)=C1.F[P-](F)(F)(F)(F)F.[Cr]
InChIInChI=1S/C28H36Br2N2O2.Cr.F6P/c1-27(2,3)19-11-17(25(33)21(29)13-19)15-31-23-9-7-8-10-24(23)32-16-18-12-20(28(4,5)6)14-22(30)26(18)34;;1-7(2,3,4,5)6/h11-16,23-24,31-32H,7-10H2,1-6H3;;/q;;-1/b17-15-,18-16-;;/t23-,24-;;/m1../s1
InChIKeyMPGFSMKKJZXXNL-BIKLVGTKSA-N
XLogP10.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.37
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate?
The IUPAC name of (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate (CID 11377774) is (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate.
What is the SMILES notation for (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate?
The canonical SMILES for (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate is CC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=C(Br)C2=O)C(=O)C(Br)=C1.F[P-](F)(F)(F)(F)F.[Cr].
What is the InChIKey of (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate?
The InChIKey is MPGFSMKKJZXXNL-BIKLVGTKSA-N. The full InChI is InChI=1S/C28H36Br2N2O2.Cr.F6P/c1-27(2,3)19-11-17(25(33)21(29)13-19)15-31-23-9-7-8-10-24(23)32-16-18-12-20(28(4,5)6)14-22(30)26(18)34;;1-7(2,3,4,5)6/h11-16,23-24,31-32H,7-10H2,1-6H3;;/q;;-1/b17-15-,18-16-;;/t23-,24-;;/m1../s1.
What are the key properties of (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate?
(6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate has a molecular weight of 789.37 g/mol, XLogP of 10.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-bromo-6-[[[(1R,2R)-2-[[(Z)-(5-bromo-3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-tert-butylcyclohexa-2,4-dien-1-one;chromium;hexafluorophosphate is sourced from PubChem (CID 11377774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).