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

C30H42BCrF4N2O4- — CID 10699224

IUPAC(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate
SMILESCOC1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(OC)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.F[B-](F)(F)F.[Cr]
InChIInChI=1S/C30H42N2O4.BF4.Cr/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6;2-1(3,4)5;/h13-18,25-26,31-32H,9-12H2,1-8H3;;/q;-1;/b19-17-,20-18-;;/t25-,26-;;/m1../s1
InChIKeyMABSDGPQJIPMLI-AWPAJBHBSA-N
MW633.48 g/mol
LogP6.71
Rot. Bonds6

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

(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate (PubChem CID 10699224) has the molecular formula C30H42BCrF4N2O4- and a molecular weight of 633.48 g/mol. Its IUPAC name is (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate.

Molecular Properties

Compound Name(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate
PubChem CID10699224
Molecular FormulaC30H42BCrF4N2O4-
Molecular Weight633.48 g/mol
Exact Mass633.26
IUPAC Name(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate
SMILESCOC1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(OC)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.F[B-](F)(F)F.[Cr]
InChIInChI=1S/C30H42N2O4.BF4.Cr/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6;2-1(3,4)5;/h13-18,25-26,31-32H,9-12H2,1-8H3;;/q;-1;/b19-17-,20-18-;;/t25-,26-;;/m1../s1
InChIKeyMABSDGPQJIPMLI-AWPAJBHBSA-N
XLogP6.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.48
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate?
The IUPAC name of (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate (CID 10699224) is (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate.
What is the SMILES notation for (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate?
The canonical SMILES for (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate is COC1=C/C(=C/N[C@@H]2CCCC[C@H]2N/C=C2/C=C(OC)C=C(C(C)(C)C)C2=O)C(=O)C(C(C)(C)C)=C1.F[B-](F)(F)F.[Cr].
What is the InChIKey of (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate?
The InChIKey is MABSDGPQJIPMLI-AWPAJBHBSA-N. The full InChI is InChI=1S/C30H42N2O4.BF4.Cr/c1-29(2,3)23-15-21(35-7)13-19(27(23)33)17-31-25-11-9-10-12-26(25)32-18-20-14-22(36-8)16-24(28(20)34)30(4,5)6;2-1(3,4)5;/h13-18,25-26,31-32H,9-12H2,1-8H3;;/q;-1;/b19-17-,20-18-;;/t25-,26-;;/m1../s1.
What are the key properties of (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate?
(6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate has a molecular weight of 633.48 g/mol, XLogP of 6.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-2-tert-butyl-6-[[[(1R,2R)-2-[[(Z)-(5-tert-butyl-3-methoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]cyclohexyl]amino]methylidene]-4-methoxycyclohexa-2,4-dien-1-one;chromium;tetrafluoroborate is sourced from PubChem (CID 10699224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).