tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)

C94H104N12O22S6-4 — CID 159449479

IUPACtetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)
SMILESC.C.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].O=S(=O)=O.O=S(=O)=O.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2
InChIInChI=1S/4C18H10N2.4C2H4O2.4C2H6.4CH5NO2S.2CH4.2O3S/c4*1-2-10-15-14(9-1)19-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)20-15;4*1-2(3)4;4*1-2;4*1-2-5(3)4;;;2*1-4(2)3/h4*1-10H;4*1H3,(H,3,4);4*1-2H3;4*2H,1H3,(H,3,4);2*1H4;;/p-4
InChIKeyTUAGVLXQLMALQF-UHFFFAOYSA-J
MW1946.33 g/mol
LogP17.45
Rot. Bonds4

About tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)

tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide) (PubChem CID 159449479) has the molecular formula C94H104N12O22S6-4 and a molecular weight of 1946.33 g/mol. Its IUPAC name is tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide).

Molecular Properties

Compound Nametetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)
PubChem CID159449479
Molecular FormulaC94H104N12O22S6-4
Molecular Weight1946.33 g/mol
Exact Mass1944.57
IUPAC Nametetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)
SMILESC.C.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].O=S(=O)=O.O=S(=O)=O.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2
InChIInChI=1S/4C18H10N2.4C2H4O2.4C2H6.4CH5NO2S.2CH4.2O3S/c4*1-2-10-15-14(9-1)19-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)20-15;4*1-2(3)4;4*1-2;4*1-2-5(3)4;;;2*1-4(2)3/h4*1-10H;4*1H3,(H,3,4);4*1-2H3;4*2H,1H3,(H,3,4);2*1H4;;/p-4
InChIKeyTUAGVLXQLMALQF-UHFFFAOYSA-J
XLogP17.45
TPSA563.38 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds4
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001946.33
LogP ≤ 517.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide) with MolForge

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Related Compounds

acenaphthyleno[1,2-b]quinoxaline;acetic acid;ethane;O-methylsulfanyloxyhydroxylamine
CID 161190270
3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4,6(20),7,9,11,13(34),14,16,18,21,23,25,27,29(33),30-heptadecaene
CID 58122097
acetic acid;ethane;methanamine;naphthalene
CID 54016607
2-oxopropyl acenaphthyleno[1,2-b]quinoxaline-9-carboxylate
CID 1154611
9,10-dimethylacenaphthyleno[1,2-b]quinoxaline;ethane;9-methylacenaphthyleno[1,2-b]quinoxaline
CID 159278973
ethane;N-methylacetamide;naphthalene
CID 91213695
methane;naphthalene;propan-2-one
CID 159038766
acenaphthyleno[1,2-b]quinoxaline-5-sulfonamide
CID 158445835
acetic acid;perylene
CID 175230474
12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164748888
1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline
CID 175500465
methyl 2-indeno[1,2-b]quinoxalin-11-ylideneacetate
CID 71406787

Frequently Asked Questions

What is the IUPAC name of tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)?
The IUPAC name of tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide) (CID 159449479) is tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide).
What is the SMILES notation for tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)?
The canonical SMILES for tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide) is C.C.CC.CC.CC.CC.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].CNS(=O)[O-].O=S(=O)=O.O=S(=O)=O.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.c1cc2c3c(cccc3c1)-c1nc3ccccc3nc1-2.
What is the InChIKey of tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)?
The InChIKey is TUAGVLXQLMALQF-UHFFFAOYSA-J. The full InChI is InChI=1S/4C18H10N2.4C2H4O2.4C2H6.4CH5NO2S.2CH4.2O3S/c4*1-2-10-15-14(9-1)19-17-12-7-3-5-11-6-4-8-13(16(11)12)18(17)20-15;4*1-2(3)4;4*1-2;4*1-2-5(3)4;;;2*1-4(2)3/h4*1-10H;4*1H3,(H,3,4);4*1-2H3;4*2H,1H3,(H,3,4);2*1H4;;/p-4.
What are the key properties of tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide)?
tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide) has a molecular weight of 1946.33 g/mol, XLogP of 17.45, 4 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(acenaphthyleno[1,2-b]quinoxaline);acetic acid;ethane;methane;(sulfinatoamino)methane;bis(sulfur trioxide) is sourced from PubChem (CID 159449479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).