iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium)

C78H84IN2NaO8V2+2 — CID 160629593

IUPACiodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium)
SMILESCC(C)(C)c1ccc2c(c1)C(=O)/C(=C/C1=C([O-])c3cc(C(C)(C)C)ccc3C1=O)C2=O.CC(C)(C)c1ccc2c(c1)C(=O)/C(=C/C1=C([O-])c3cc(C(C)(C)C)ccc3C1=O)C2=O.CC1=[N+](C)c2ccccc2C1(C)C.CC1=[N+](C)c2ccccc2C1(C)C.[IH2+].[Na+].[V].[V]
InChIInChI=1S/2C27H26O4.2C12H16N.H2I.Na.2V/c2*1-26(2,3)14-7-9-16-18(11-14)24(30)20(22(16)28)13-21-23(29)17-10-8-15(27(4,5)6)12-19(17)25(21)31;2*1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;;;;/h2*7-13,30H,1-6H3;2*5-8H,1-4H3;1H2;;;/q;;4*+1;;/p-2/b2*21-13+;;;;;;
InChIKeyJRMADHXIHZOILM-GROHGUISSA-L
MW1429.32 g/mol
LogP8.00
Rot. Bonds2

About iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium)

iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium) (PubChem CID 160629593) has the molecular formula C78H84IN2NaO8V2+2 and a molecular weight of 1429.32 g/mol. Its IUPAC name is iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium).

Molecular Properties

Compound Nameiodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium)
PubChem CID160629593
Molecular FormulaC78H84IN2NaO8V2+2
Molecular Weight1429.32 g/mol
Exact Mass1428.40
IUPAC Nameiodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium)
SMILESCC(C)(C)c1ccc2c(c1)C(=O)/C(=C/C1=C([O-])c3cc(C(C)(C)C)ccc3C1=O)C2=O.CC(C)(C)c1ccc2c(c1)C(=O)/C(=C/C1=C([O-])c3cc(C(C)(C)C)ccc3C1=O)C2=O.CC1=[N+](C)c2ccccc2C1(C)C.CC1=[N+](C)c2ccccc2C1(C)C.[IH2+].[Na+].[V].[V]
InChIInChI=1S/2C27H26O4.2C12H16N.H2I.Na.2V/c2*1-26(2,3)14-7-9-16-18(11-14)24(30)20(22(16)28)13-21-23(29)17-10-8-15(27(4,5)6)12-19(17)25(21)31;2*1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;;;;/h2*7-13,30H,1-6H3;2*5-8H,1-4H3;1H2;;;/q;;4*+1;;/p-2/b2*21-13+;;;;;;
InChIKeyJRMADHXIHZOILM-GROHGUISSA-L
XLogP8.00
TPSA154.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001429.32
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,3-tetramethylindol-1-ium chloride
CID 12524874
tetrakis(fluoro(dioxido)borane);octakis(1,2,3,3-tetramethylindol-1-ium)
CID 173139340
5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione
CID 59061340
2-[(7-tert-butyl-9,9,10-trimethylacridin-2-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 154970552
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
CID 164993376
2-[(2E)-2-(5-tert-butyl-3,3-dimethyl-1-propan-2-ylindol-2-ylidene)ethylidene]cyclopenta[b]naphthalene-1,3-dione
CID 155448375
(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
5-tert-butyl-2-[5-(3-hydroxy-5-methyl-1-oxoinden-2-yl)penta-2,4-dienylidene]indene-1,3-dione;propane
CID 158552150
2,3,3-trimethyl-1-propan-2-ylindol-1-ium
CID 1390106
1,2,3,3,5-pentamethylindol-1-ium perchlorate
CID 15256919
1,2,3,3-tetramethyl-5-nitroindol-1-ium bromide
CID 69115002
2-[[16-[(1,3-dioxoinden-2-ylidene)methyl]-3,3,13,13-tetramethyl-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]indene-1,3-dione
CID 164956189

Frequently Asked Questions

What is the IUPAC name of iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium)?
The IUPAC name of iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium) (CID 160629593) is iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium).
What is the SMILES notation for iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium)?
The canonical SMILES for iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium) is CC(C)(C)c1ccc2c(c1)C(=O)/C(=C/C1=C([O-])c3cc(C(C)(C)C)ccc3C1=O)C2=O.CC(C)(C)c1ccc2c(c1)C(=O)/C(=C/C1=C([O-])c3cc(C(C)(C)C)ccc3C1=O)C2=O.CC1=[N+](C)c2ccccc2C1(C)C.CC1=[N+](C)c2ccccc2C1(C)C.[IH2+].[Na+].[V].[V].
What is the InChIKey of iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium)?
The InChIKey is JRMADHXIHZOILM-GROHGUISSA-L. The full InChI is InChI=1S/2C27H26O4.2C12H16N.H2I.Na.2V/c2*1-26(2,3)14-7-9-16-18(11-14)24(30)20(22(16)28)13-21-23(29)17-10-8-15(27(4,5)6)12-19(17)25(21)31;2*1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;;;;/h2*7-13,30H,1-6H3;2*5-8H,1-4H3;1H2;;;/q;;4*+1;;/p-2/b2*21-13+;;;;;;.
What are the key properties of iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium)?
iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium) has a molecular weight of 1429.32 g/mol, XLogP of 8.00, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iodanium;sodium;bis(6-tert-butyl-2-[(E)-(5-tert-butyl-1,3-dioxoinden-2-ylidene)methyl]-3-oxoinden-1-olate);bis(1,2,3,3-tetramethylindol-1-ium);bis(vanadium) is sourced from PubChem (CID 160629593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).