2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate

C30H28F4N2O4Si — CID 162450172

IUPAC2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCOCC3)C=CC2=C(c2c(F)c(F)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C30H28F4N2O4Si/c1-41(2)21-15-17(35-7-11-39-12-8-35)3-5-19(21)23(24-25(30(37)38)27(32)29(34)28(33)26(24)31)20-6-4-18(16-22(20)41)36-9-13-40-14-10-36/h3-6,15-16H,7-14H2,1-2H3
InChIKeyPJIVUSRIYUKTPQ-UHFFFAOYSA-N
MW584.64 g/mol
LogP2.69
Rot. Bonds3

About 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate

2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate (PubChem CID 162450172) has the molecular formula C30H28F4N2O4Si and a molecular weight of 584.64 g/mol. Its IUPAC name is 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate
PubChem CID162450172
Molecular FormulaC30H28F4N2O4Si
Molecular Weight584.64 g/mol
Exact Mass584.18
IUPAC Name2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CCOCC3)C=CC2=C(c2c(F)c(F)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCOCC3)cc21
InChIInChI=1S/C30H28F4N2O4Si/c1-41(2)21-15-17(35-7-11-39-12-8-35)3-5-19(21)23(24-25(30(37)38)27(32)29(34)28(33)26(24)31)20-6-4-18(16-22(20)41)36-9-13-40-14-10-36/h3-6,15-16H,7-14H2,1-2H3
InChIKeyPJIVUSRIYUKTPQ-UHFFFAOYSA-N
XLogP2.69
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate with MolForge

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Related Compounds

2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
CID 162450264
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(1-cyano-1-isocyanoethyl)-3,5,6-trifluorobenzoate
CID 157360313
3-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-carboxybenzoate
CID 140772579
4-(10,10-dimethyl-2-morpholin-4-ium-4-ylidenebenzo[b][1,4]benzazasilin-8-yl)morpholine
CID 157112878
6-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-5-methylpyridine-3-carboxylate
CID 86269315
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylsulfanyl]-3,5,6-trifluorobenzoic acid
CID 172837113
2,3,5-trifluoro-4-methyl-6-(3-morpholin-4-yl-10,10-dioxo-6-piperidin-1-ium-1-ylidenethioxanthen-9-yl)benzoic acid
CID 162159530
4-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-pyrrolidin-1-ylbenzo[b][1]benzosilin-10-yl)-3-methyl-N-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl]benzamide
CID 86267672
4-(10-methyl-2-morpholin-4-ium-4-ylidene-10-prop-2-enylbenzo[b][1,4]benzazasilin-8-yl)morpholine
CID 160792592
[10-(5-azido-2-carboxy-3,4,6-trifluorophenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 158708384
2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate
CID 171764152
4-[4-[(Z)-[3-[(4-morpholin-4-ium-4-ylidenecyclohexa-2,5-dien-1-ylidene)methyl]cyclopent-2-en-1-ylidene]methyl]phenyl]morpholine
CID 18737625

Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate?
The IUPAC name of 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate (CID 162450172) is 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate is C[Si]1(C)C2=CC(=[N+]3CCOCC3)C=CC2=C(c2c(F)c(F)c(F)c(F)c2C(=O)[O-])c2ccc(N3CCOCC3)cc21.
What is the InChIKey of 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate?
The InChIKey is PJIVUSRIYUKTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N2O4Si/c1-41(2)21-15-17(35-7-11-39-12-8-35)3-5-19(21)23(24-25(30(37)38)27(32)29(34)28(33)26(24)31)20-6-4-18(16-22(20)41)36-9-13-40-14-10-36/h3-6,15-16H,7-14H2,1-2H3.
What are the key properties of 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate?
2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate has a molecular weight of 584.64 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-3-morpholin-4-ium-4-ylidene-7-morpholin-4-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoate is sourced from PubChem (CID 162450172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).