azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one

C28H38MnN3O2 — CID 10815275

IUPACazanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=CC2=O)C(=O)C=C1.N#[Mn]
InChIInChI=1S/C28H38N2O2.Mn.N/c1-27(2,3)21-11-13-25(31)19(15-21)17-29-23-9-7-8-10-24(23)30-18-20-16-22(28(4,5)6)12-14-26(20)32;;/h11-18,23-24,29-30H,7-10H2,1-6H3;;/b19-17-,20-18-;;/t23-,24-;;/m1../s1
InChIKeyULRBKLYJORNUGI-NKSYPKRXSA-N
MW503.57 g/mol
LogP5.48
Rot. Bonds4

About azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one

azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 10815275) has the molecular formula C28H38MnN3O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Nameazanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one
PubChem CID10815275
Molecular FormulaC28H38MnN3O2
Molecular Weight503.57 g/mol
Exact Mass503.23
IUPAC Nameazanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=CC2=O)C(=O)C=C1.N#[Mn]
InChIInChI=1S/C28H38N2O2.Mn.N/c1-27(2,3)21-11-13-25(31)19(15-21)17-29-23-9-7-8-10-24(23)30-18-20-16-22(28(4,5)6)12-14-26(20)32;;/h11-18,23-24,29-30H,7-10H2,1-6H3;;/b19-17-,20-18-;;/t23-,24-;;/m1../s1
InChIKeyULRBKLYJORNUGI-NKSYPKRXSA-N
XLogP5.48
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one (CID 10815275) is azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one is CC(C)(C)C1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(C(C)(C)C)C=CC2=O)C(=O)C=C1.N#[Mn].
What is the InChIKey of azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is ULRBKLYJORNUGI-NKSYPKRXSA-N. The full InChI is InChI=1S/C28H38N2O2.Mn.N/c1-27(2,3)21-11-13-25(31)19(15-21)17-29-23-9-7-8-10-24(23)30-18-20-16-22(28(4,5)6)12-14-26(20)32;;/h11-18,23-24,29-30H,7-10H2,1-6H3;;/b19-17-,20-18-;;/t23-,24-;;/m1../s1.
What are the key properties of azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one?
azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 503.57 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanylidynemanganese;(6Z)-4-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(3-tert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 10815275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).