7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate

C23H21BF4O — CID 44888076

IUPAC7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2c3c([o+]c4c2CCc2ccccc2-4)CCCC3)cc1
InChIInChI=1S/C23H21O.BF4/c1-2-9-17(10-3-1)22-19-12-6-7-13-21(19)24-23-18-11-5-4-8-16(18)14-15-20(22)23;2-1(3,4)5/h1-5,8-11H,6-7,12-15H2;/q+1;-1
InChIKeyLENOUGXKAFDXCC-UHFFFAOYSA-N
MW400.22 g/mol
LogP7.17
Rot. Bonds1

About 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate

7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate (PubChem CID 44888076) has the molecular formula C23H21BF4O and a molecular weight of 400.22 g/mol. Its IUPAC name is 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate.

Molecular Properties

Compound Name7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate
PubChem CID44888076
Molecular FormulaC23H21BF4O
Molecular Weight400.22 g/mol
Exact Mass400.16
IUPAC Name7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2c3c([o+]c4c2CCc2ccccc2-4)CCCC3)cc1
InChIInChI=1S/C23H21O.BF4/c1-2-9-17(10-3-1)22-19-12-6-7-13-21(19)24-23-18-11-5-4-8-16(18)14-15-20(22)23;2-1(3,4)5/h1-5,8-11H,6-7,12-15H2;/q+1;-1
InChIKeyLENOUGXKAFDXCC-UHFFFAOYSA-N
XLogP7.17
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.22
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 170780724
2-(2-methylpropyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 44888381
7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 27017806
2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride
CID 12872716
2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid
CID 4267794
2-octyl-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 13350208
7,19-dimethoxy-13-phenyl-2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene perchlorate
CID 43833401
2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)ethanamine
CID 3600714
13-phenyl-2-(2-phenylethyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 5133681
2-(4-chlorophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 3491592
2-(4-bromophenyl)-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
CID 12872732
4-[(4-methoxyphenyl)methyl]-2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium
CID 134911427

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate?
The IUPAC name of 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate (CID 44888076) is 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate.
What is the SMILES notation for 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate?
The canonical SMILES for 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate is F[B-](F)(F)F.c1ccc(-c2c3c([o+]c4c2CCc2ccccc2-4)CCCC3)cc1.
What is the InChIKey of 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate?
The InChIKey is LENOUGXKAFDXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21O.BF4/c1-2-9-17(10-3-1)22-19-12-6-7-13-21(19)24-23-18-11-5-4-8-16(18)14-15-20(22)23;2-1(3,4)5/h1-5,8-11H,6-7,12-15H2;/q+1;-1.
What are the key properties of 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate?
7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate has a molecular weight of 400.22 g/mol, XLogP of 7.17, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate is sourced from PubChem (CID 44888076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).