(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;oxovanadium

C36H54N2O3V — CID 11422128

IUPAC(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;oxovanadium
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.O=[V]
InChIInChI=1S/C36H54N2O2.O.V/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;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;/b23-21-,24-22-;;/t29-,30-;;/m0../s1
InChIKeySDWGXBGXJASQRI-YEGUONHPSA-N
MW613.78 g/mol
LogP8.18
Rot. Bonds4

About (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;oxovanadium

(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;oxovanadium (PubChem CID 11422128) has the molecular formula C36H54N2O3V and a molecular weight of 613.78 g/mol. Its IUPAC name is (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;oxovanadium.

Molecular Properties

Compound Name(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;oxovanadium
PubChem CID11422128
Molecular FormulaC36H54N2O3V
Molecular Weight613.78 g/mol
Exact Mass613.36
IUPAC Name(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;oxovanadium
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.O=[V]
InChIInChI=1S/C36H54N2O2.O.V/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;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;/b23-21-,24-22-;;/t29-,30-;;/m0../s1
InChIKeySDWGXBGXJASQRI-YEGUONHPSA-N
XLogP8.18
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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;oxovanadium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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;oxovanadium?
The IUPAC name of (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;oxovanadium (CID 11422128) is (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;oxovanadium.
What is the SMILES notation for (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;oxovanadium?
The canonical SMILES for (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;oxovanadium 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.O=[V].
What is the InChIKey of (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;oxovanadium?
The InChIKey is SDWGXBGXJASQRI-YEGUONHPSA-N. The full InChI is InChI=1S/C36H54N2O2.O.V/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;;/h17-22,29-30,37-38H,13-16H2,1-12H3;;/b23-21-,24-22-;;/t29-,30-;;/m0../s1.
What are the key properties of (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;oxovanadium?
(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;oxovanadium has a molecular weight of 613.78 g/mol, XLogP of 8.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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;oxovanadium is sourced from PubChem (CID 11422128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).