1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium

C23H30O2PS+ — CID 6365061

IUPAC1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
SMILESCc1cc2c(c(C(C)(C)C)c1)O[P+](=S)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C23H30O2PS/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)25-26(27)24-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3/q+1
InChIKeyZISNEEGBEDBPOC-UHFFFAOYSA-N
MW401.53 g/mol
LogP7.03
Rot. Bonds

About 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium

1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium (PubChem CID 6365061) has the molecular formula C23H30O2PS+ and a molecular weight of 401.53 g/mol. Its IUPAC name is 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium.

Molecular Properties

Compound Name1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
PubChem CID6365061
Molecular FormulaC23H30O2PS+
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium
SMILESCc1cc2c(c(C(C)(C)C)c1)O[P+](=S)Oc1c(cc(C)cc1C(C)(C)C)C2
InChIInChI=1S/C23H30O2PS/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)25-26(27)24-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3/q+1
InChIKeyZISNEEGBEDBPOC-UHFFFAOYSA-N
XLogP7.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.53
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium with MolForge

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Related Compounds

1,9-ditert-butyl-11-methoxy-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxalumocine
CID 22607044
1,9-ditert-butyl-N,N-diethyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-amine
CID 631871
1,9-ditert-butyl-11-cyclohexyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 172720375
CID 59444465
CID 59444465
1,9-ditert-butyl-3,7-dimethyl-11-octadecoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 18358497
4,16,21-tritert-butyl-1,6,14,23-tetramethyl-2,18,19-trioxa-10-aza-1-silapentacyclo[8.8.8.03,8.012,17.020,25]hexacosa-3(8),4,6,12(17),13,15,20(25),21,23-nonaene
CID 101105136
4,8-ditert-butyl-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepin-6-ium 6-oxide
CID 21130891
1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 24860053
2-tert-butyl-6-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]-4-methylphenol
CID 139724529
N-(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-1,2,2,6,6-pentamethylpiperidin-4-amine
CID 22909918
2-tert-butyl-6-[1-[3-tert-butyl-2-[(1,9-ditert-butyl-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]-5-methylphenyl]propyl]-4-methylphenol
CID 139758311
1,9-ditert-butyl-11-[[2-(2-methoxyphenyl)phenyl]methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine
CID 140526541

Frequently Asked Questions

What is the IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium?
The IUPAC name of 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium (CID 6365061) is 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium.
What is the SMILES notation for 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium?
The canonical SMILES for 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium is Cc1cc2c(c(C(C)(C)C)c1)O[P+](=S)Oc1c(cc(C)cc1C(C)(C)C)C2.
What is the InChIKey of 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium?
The InChIKey is ZISNEEGBEDBPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2PS/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)25-26(27)24-20(16)18(11-14)22(3,4)5/h9-12H,13H2,1-8H3/q+1.
What are the key properties of 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium?
1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium has a molecular weight of 401.53 g/mol, XLogP of 7.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-ditert-butyl-3,7-dimethyl-11-sulfanylidene-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-ium is sourced from PubChem (CID 6365061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).