chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide

C36H54CrN5O2- — CID 10770396

IUPACchromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide
SMILESCC(C)(C)C1=C/C(=C/N[C@H]2CCCC[C@@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Cr].[N-]=[N+]=[N-]
InChIInChI=1S/C36H54N2O2.Cr.N3/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;1-3-2/h17-22,29-30,37-38H,13-16H2,1-12H3;;/q;;-1/b23-21-,24-22-;;/t29-,30-;;/m0../s1
InChIKeyOTGOEIWXATYCQA-YEGUONHPSA-N
MW640.86 g/mol
LogP9.16
Rot. Bonds4

About chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide

chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide (PubChem CID 10770396) has the molecular formula C36H54CrN5O2- and a molecular weight of 640.86 g/mol. Its IUPAC name is chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide.

Molecular Properties

Compound Namechromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide
PubChem CID10770396
Molecular FormulaC36H54CrN5O2-
Molecular Weight640.86 g/mol
Exact Mass640.37
IUPAC Namechromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide
SMILESCC(C)(C)C1=C/C(=C/N[C@H]2CCCC[C@@H]2N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Cr].[N-]=[N+]=[N-]
InChIInChI=1S/C36H54N2O2.Cr.N3/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;1-3-2/h17-22,29-30,37-38H,13-16H2,1-12H3;;/q;;-1/b23-21-,24-22-;;/t29-,30-;;/m0../s1
InChIKeyOTGOEIWXATYCQA-YEGUONHPSA-N
XLogP9.16
TPSA116.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.86
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide with MolForge

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Frequently Asked Questions

What is the IUPAC name of chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide?
The IUPAC name of chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide (CID 10770396) is chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide.
What is the SMILES notation for chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide?
The canonical SMILES for chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide 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(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.[Cr].[N-]=[N+]=[N-].
What is the InChIKey of chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide?
The InChIKey is OTGOEIWXATYCQA-YEGUONHPSA-N. The full InChI is InChI=1S/C36H54N2O2.Cr.N3/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;1-3-2/h17-22,29-30,37-38H,13-16H2,1-12H3;;/q;;-1/b23-21-,24-22-;;/t29-,30-;;/m0../s1.
What are the key properties of chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide?
chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide has a molecular weight of 640.86 g/mol, XLogP of 9.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one;azide is sourced from PubChem (CID 10770396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).