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

C44H56CoN2O2 — CID 11158302

IUPACcobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=C/C(=C/N[C@@H](c2ccccc2)[C@@H](N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)c2ccccc2)C(=O)C(C(C)(C)C)=C1.[Co]
InChIInChI=1S/C44H56N2O2.Co/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12;/h13-28,37-38,45-46H,1-12H3;/b31-27-,32-28-;/t37-,38-;/m0./s1
InChIKeyZQILYNQOKFNPPI-FDCUWEMLSA-N
MW703.88 g/mol
LogP10.47
Rot. Bonds7

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

cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one (PubChem CID 11158302) has the molecular formula C44H56CoN2O2 and a molecular weight of 703.88 g/mol. Its IUPAC name is cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Namecobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one
PubChem CID11158302
Molecular FormulaC44H56CoN2O2
Molecular Weight703.88 g/mol
Exact Mass703.37
IUPAC Namecobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=C/C(=C/N[C@@H](c2ccccc2)[C@@H](N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)c2ccccc2)C(=O)C(C(C)(C)C)=C1.[Co]
InChIInChI=1S/C44H56N2O2.Co/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12;/h13-28,37-38,45-46H,1-12H3;/b31-27-,32-28-;/t37-,38-;/m0./s1
InChIKeyZQILYNQOKFNPPI-FDCUWEMLSA-N
XLogP10.47
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one (CID 11158302) is cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one is CC(C)(C)C1=C/C(=C/N[C@@H](c2ccccc2)[C@@H](N/C=C2/C=C(C(C)(C)C)C=C(C(C)(C)C)C2=O)c2ccccc2)C(=O)C(C(C)(C)C)=C1.[Co].
What is the InChIKey of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is ZQILYNQOKFNPPI-FDCUWEMLSA-N. The full InChI is InChI=1S/C44H56N2O2.Co/c1-41(2,3)33-23-31(39(47)35(25-33)43(7,8)9)27-45-37(29-19-15-13-16-20-29)38(30-21-17-14-18-22-30)46-28-32-24-34(42(4,5)6)26-36(40(32)48)44(10,11)12;/h13-28,37-38,45-46H,1-12H3;/b31-27-,32-28-;/t37-,38-;/m0./s1.
What are the key properties of cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one?
cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 703.88 g/mol, XLogP of 10.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;(6Z)-2,4-ditert-butyl-6-[[[(1S,2S)-2-[[(Z)-(3,5-ditert-butyl-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-1,2-diphenylethyl]amino]methylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11158302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).