(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

C40H38B2N2O6 — CID 177455196

IUPAC(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3\N(Cc4cccc(B(O)O)c4)c4ccccc4C3(C)C)=C2[O-])=[N+](Cc2cccc(B(O)O)c2)c2ccccc21
InChIInChI=1S/C40H38B2N2O6/c1-39(2)31-15-5-7-17-33(31)43(23-25-11-9-13-27(19-25)41(47)48)35(39)21-29-37(45)30(38(29)46)22-36-40(3,4)32-16-6-8-18-34(32)44(36)24-26-12-10-14-28(20-26)42(49)50/h5-22,47-50H,23-24H2,1-4H3
InChIKeyWMPCNUJPLYUVRY-UHFFFAOYSA-N
MW664.38 g/mol
LogP2.63
Rot. Bonds8

About (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 177455196) has the molecular formula C40H38B2N2O6 and a molecular weight of 664.38 g/mol. Its IUPAC name is (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
PubChem CID177455196
Molecular FormulaC40H38B2N2O6
Molecular Weight664.38 g/mol
Exact Mass664.29
IUPAC Name(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCC1(C)C(/C=C2\C(=O)C(/C=C3\N(Cc4cccc(B(O)O)c4)c4ccccc4C3(C)C)=C2[O-])=[N+](Cc2cccc(B(O)O)c2)c2ccccc21
InChIInChI=1S/C40H38B2N2O6/c1-39(2)31-15-5-7-17-33(31)43(23-25-11-9-13-27(19-25)41(47)48)35(39)21-29-37(45)30(38(29)46)22-36-40(3,4)32-16-6-8-18-34(32)44(36)24-26-12-10-14-28(20-26)42(49)50/h5-22,47-50H,23-24H2,1-4H3
InChIKeyWMPCNUJPLYUVRY-UHFFFAOYSA-N
XLogP2.63
TPSA127.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.38
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

(4Z)-4-[(1-ethyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 14954117
4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59449465
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 140645188
(4Z)-2-[(E)-(3,3-dimethyl-1-propylindol-2-ylidene)methyl]-3-oxo-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-olate
CID 58421179
4-[[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(5-carboxypentyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate;methane
CID 157485605
(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 53252304
4-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-[2-[(2-nitrophenyl)methylsulfanyl]ethyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 58693297
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
(4E)-4-[[1-(6-bromohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 162702940
[3-[(2,3,3-trimethylindol-1-ium-1-yl)methyl]phenyl]boronic acid
CID 162498325
2-[(5-bromo-1-hexyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 132938463
(4E)-2-[(Z)-[1-benzyl-3,3-dimethyl-5-(trifluoromethyl)indol-2-ylidene]methyl]-4-[(1-benzyl-5-fluoro-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 90243031

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 177455196) is (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is CC1(C)C(/C=C2\C(=O)C(/C=C3\N(Cc4cccc(B(O)O)c4)c4ccccc4C3(C)C)=C2[O-])=[N+](Cc2cccc(B(O)O)c2)c2ccccc21.
What is the InChIKey of (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The InChIKey is WMPCNUJPLYUVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38B2N2O6/c1-39(2)31-15-5-7-17-33(31)43(23-25-11-9-13-27(19-25)41(47)48)35(39)21-29-37(45)30(38(29)46)22-36-40(3,4)32-16-6-8-18-34(32)44(36)24-26-12-10-14-28(20-26)42(49)50/h5-22,47-50H,23-24H2,1-4H3.
What are the key properties of (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 664.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(Z)-[1-[(3-boronophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 177455196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).