(4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C38H33N2O2+ — CID 91869593

IUPAC(4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCC1(C)C(/C=C2/C(=O)C(/C=C3/N(c4ccccc4)c4ccccc4C3(C)C)=C2O)=[N+](c2ccccc2)c2ccccc21
InChIInChI=1S/C38H32N2O2/c1-37(2)29-19-11-13-21-31(29)39(25-15-7-5-8-16-25)33(37)23-27-35(41)28(36(27)42)24-34-38(3,4)30-20-12-14-22-32(30)40(34)26-17-9-6-10-18-26/h5-24H,1-4H3/p+1
InChIKeyQUENUQRXOWRGEH-UHFFFAOYSA-O
MW549.69 g/mol
LogP8.59
Rot. Bonds4

About (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

(4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 91869593) has the molecular formula C38H33N2O2+ and a molecular weight of 549.69 g/mol. Its IUPAC name is (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name(4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID91869593
Molecular FormulaC38H33N2O2+
Molecular Weight549.69 g/mol
Exact Mass549.25
IUPAC Name(4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCC1(C)C(/C=C2/C(=O)C(/C=C3/N(c4ccccc4)c4ccccc4C3(C)C)=C2O)=[N+](c2ccccc2)c2ccccc21
InChIInChI=1S/C38H32N2O2/c1-37(2)29-19-11-13-21-31(29)39(25-15-7-5-8-16-25)33(37)23-27-35(41)28(36(27)42)24-34-38(3,4)30-20-12-14-22-32(30)40(34)26-17-9-6-10-18-26/h5-24H,1-4H3/p+1
InChIKeyQUENUQRXOWRGEH-UHFFFAOYSA-O
XLogP8.59
TPSA43.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 101054428
(2Z)-2-[(E)-3-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-phenylindole
CID 91865335
(2Z)-2-[(2Z,4Z)-5-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-phenylindole
CID 97102611
6-[(2Z)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 137169568
(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
N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide
CID 177411732
(4Z)-4-[(1-hex-5-ynyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[(E)-(1-hex-5-ynyl-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58325770
N-[2-[2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-5-[2-(3,3-dimethyl-1-phenylindol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 76652688
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
(2Z)-2-[(2Z)-2-[3-[(E)-2-(3,3-dimethyl-1-phenylindol-1-ium-2-yl)ethenyl]-2-phenylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-phenylindole
CID 89251141
4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163801963
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 91869593) is (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is CC1(C)C(/C=C2/C(=O)C(/C=C3/N(c4ccccc4)c4ccccc4C3(C)C)=C2O)=[N+](c2ccccc2)c2ccccc21.
What is the InChIKey of (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is QUENUQRXOWRGEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H32N2O2/c1-37(2)29-19-11-13-21-31(29)39(25-15-7-5-8-16-25)33(37)23-27-35(41)28(36(27)42)24-34-38(3,4)30-20-12-14-22-32(30)40(34)26-17-9-6-10-18-26/h5-24H,1-4H3/p+1.
What are the key properties of (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
(4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 549.69 g/mol, XLogP of 8.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3,3-dimethyl-1-phenylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-phenylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 91869593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).