2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione

C62H98N2O2 — CID 177396907

IUPAC2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCN1/C(=C/C2C(=O)C(/C=C3/N(CCCCCCCCCCCCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C62H98N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-47-63-55-45-39-37-43-53(55)61(3,4)57(63)49-51-59(65)52(60(51)66)50-58-62(5,6)54-44-38-40-46-56(54)64(58)48-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-46,49-52H,7-36,41-42,47-48H2,1-6H3/b57-49+,58-50+
InChIKeyPVLQCIOUFLYQAF-QQMZYDCSSA-N
MW903.48 g/mol
LogP18.26
Rot. Bonds36

About 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione

2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione (PubChem CID 177396907) has the molecular formula C62H98N2O2 and a molecular weight of 903.48 g/mol. Its IUPAC name is 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione.

Molecular Properties

Compound Name2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
PubChem CID177396907
Molecular FormulaC62H98N2O2
Molecular Weight903.48 g/mol
Exact Mass902.76
IUPAC Name2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
SMILESCCCCCCCCCCCCCCCCCCN1/C(=C/C2C(=O)C(/C=C3/N(CCCCCCCCCCCCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C62H98N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-47-63-55-45-39-37-43-53(55)61(3,4)57(63)49-51-59(65)52(60(51)66)50-58-62(5,6)54-44-38-40-46-56(54)64(58)48-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-46,49-52H,7-36,41-42,47-48H2,1-6H3/b57-49+,58-50+
InChIKeyPVLQCIOUFLYQAF-QQMZYDCSSA-N
XLogP18.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.48
LogP ≤ 518.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,4-bis[(E)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 163321760
3-[2-[[3-[[3,3-dimethyl-1-(3-sulfonatopropyl)indol-2-ylidene]methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate;bis(pyridin-1-ium)
CID 139261562
2,5-bis[4-(3,3-dimethyl-1-pentylindol-2-ylidene)but-2-enylidene]cyclopentan-1-one
CID 58700813
10-[(Z)-(1-hexadecyl-3,3-dimethylindol-2-ylidene)methyl]iminophenanthren-9-one
CID 177407709
3-ethoxy-4-[(E)-(1-hexyl-3,3-dimethylindol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 135022698
6-[(2E)-2-[[3-[(E)-(1-butyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57096632
2-[5-(3,3-dimethyl-1-octadecyl-2H-indol-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 177252397
4-[(2Z)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 177410976
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
6-[(2E)-2-[[3-[(Z)-(1-benzyl-3,3-dimethyl-5-sulfoindol-2-ylidene)methyl]-2,4-dioxocyclobutyl]methylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 57322122
2-[(1-dodecyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(3-dodecyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123253765
1-butyl-3-hydroxy-3-(2-oxopropyl)indol-2-one
CID 18888241

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione?
The IUPAC name of 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione (CID 177396907) is 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione.
What is the SMILES notation for 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione?
The canonical SMILES for 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione is CCCCCCCCCCCCCCCCCCN1/C(=C/C2C(=O)C(/C=C3/N(CCCCCCCCCCCCCCCCCC)c4ccccc4C3(C)C)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione?
The InChIKey is PVLQCIOUFLYQAF-QQMZYDCSSA-N. The full InChI is InChI=1S/C62H98N2O2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-47-63-55-45-39-37-43-53(55)61(3,4)57(63)49-51-59(65)52(60(51)66)50-58-62(5,6)54-44-38-40-46-56(54)64(58)48-42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h37-40,43-46,49-52H,7-36,41-42,47-48H2,1-6H3/b57-49+,58-50+.
What are the key properties of 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione?
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione has a molecular weight of 903.48 g/mol, XLogP of 18.26, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione is sourced from PubChem (CID 177396907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).