18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate

C22H17BF4OS — CID 23655967

IUPAC18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate
SMILESCOc1ccc2c(ccc3ccc4c5ccccc5[s+](C)c4c32)c1.F[B-](F)(F)F
InChIInChI=1S/C22H17OS.BF4/c1-23-16-10-12-17-15(13-16)8-7-14-9-11-19-18-5-3-4-6-20(18)24(2)22(19)21(14)17;2-1(3,4)5/h3-13H,1-2H3;/q+1;-1
InChIKeyDFTWDDQGWJUIIH-UHFFFAOYSA-N
MW416.25 g/mol
LogP7.89
Rot. Bonds1

About 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate

18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate (PubChem CID 23655967) has the molecular formula C22H17BF4OS and a molecular weight of 416.25 g/mol. Its IUPAC name is 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate.

Molecular Properties

Compound Name18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate
PubChem CID23655967
Molecular FormulaC22H17BF4OS
Molecular Weight416.25 g/mol
Exact Mass416.10
IUPAC Name18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate
SMILESCOc1ccc2c(ccc3ccc4c5ccccc5[s+](C)c4c32)c1.F[B-](F)(F)F
InChIInChI=1S/C22H17OS.BF4/c1-23-16-10-12-17-15(13-16)8-7-14-9-11-19-18-5-3-4-6-20(18)24(2)22(19)21(14)17;2-1(3,4)5/h3-13H,1-2H3;/q+1;-1
InChIKeyDFTWDDQGWJUIIH-UHFFFAOYSA-N
XLogP7.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.25
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate with MolForge

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Related Compounds

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9,10-bis[2-(6-methoxynaphthalen-1-yl)ethynyl]anthracene
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7,17-dimethoxy-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 135231094
6,25-dimethoxyheptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21(30),22,24(29),25,27-pentadecaene
CID 122386604
6-methoxy-12,20-diazapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3(8),4,6,9,14,16,18-nonaen-21-one
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Frequently Asked Questions

What is the IUPAC name of 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate?
The IUPAC name of 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate (CID 23655967) is 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate.
What is the SMILES notation for 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate?
The canonical SMILES for 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate is COc1ccc2c(ccc3ccc4c5ccccc5[s+](C)c4c32)c1.F[B-](F)(F)F.
What is the InChIKey of 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate?
The InChIKey is DFTWDDQGWJUIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17OS.BF4/c1-23-16-10-12-17-15(13-16)8-7-14-9-11-19-18-5-3-4-6-20(18)24(2)22(19)21(14)17;2-1(3,4)5/h3-13H,1-2H3;/q+1;-1.
What are the key properties of 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate?
18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate has a molecular weight of 416.25 g/mol, XLogP of 7.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-3-methyl-3-thioniapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene tetrafluoroborate is sourced from PubChem (CID 23655967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).