9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate

C29H27BF4O — CID 164678347

IUPAC9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate
SMILESCc1cccc(C)c1-c1c2cc(C(C)(C)C)ccc2[o+]c2c1ccc1ccccc12.F[B-](F)(F)F
InChIInChI=1S/C29H27O.BF4/c1-18-9-8-10-19(2)26(18)27-23-15-13-20-11-6-7-12-22(20)28(23)30-25-16-14-21(17-24(25)27)29(3,4)5;2-1(3,4)5/h6-17H,1-5H3;/q+1;-1
InChIKeyYSABWXPJBFLTMN-UHFFFAOYSA-N
MW478.34 g/mol
LogP9.90
Rot. Bonds1

About 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate

9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate (PubChem CID 164678347) has the molecular formula C29H27BF4O and a molecular weight of 478.34 g/mol. Its IUPAC name is 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate.

Molecular Properties

Compound Name9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate
PubChem CID164678347
Molecular FormulaC29H27BF4O
Molecular Weight478.34 g/mol
Exact Mass478.21
IUPAC Name9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate
SMILESCc1cccc(C)c1-c1c2cc(C(C)(C)C)ccc2[o+]c2c1ccc1ccccc12.F[B-](F)(F)F
InChIInChI=1S/C29H27O.BF4/c1-18-9-8-10-19(2)26(18)27-23-15-13-20-11-6-7-12-22(20)28(23)30-25-16-14-21(17-24(25)27)29(3,4)5;2-1(3,4)5/h6-17H,1-5H3;/q+1;-1
InChIKeyYSABWXPJBFLTMN-UHFFFAOYSA-N
XLogP9.90
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 59.90
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-9-(2,8-dimethylnaphthalen-1-yl)-10-(3-naphthalen-1-ylphenyl)anthracene
CID 57411141
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
2-tert-butyl-9-[4-(2-methylphenyl)naphthalen-1-yl]-10-naphthalen-1-ylanthracene
CID 58895436
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-4-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;1-tert-butyl-4-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 167578783
4-methyl-2-phenylbenzo[h]chromen-1-ium
CID 142492639
4-tert-butyl-2-phenylbenzo[h]chromen-1-ium
CID 142492624
2-tert-butyl-9,10-bis(4-phenylphenyl)anthracene;2-methyl-9,10-bis(4-phenylphenyl)anthracene;2-naphthalen-1-yl-9,10-bis(4-phenylphenyl)anthracene;2-naphthalen-2-yl-9,10-bis(4-phenylphenyl)anthracene;2-phenyl-9,10-bis(4-phenylphenyl)anthracene
CID 158638548
2-tert-butyl-9-naphthalen-2-yl-10-phenanthren-9-ylanthracene;1-methyl-9-(10-naphthalen-2-ylanthracen-9-yl)phenanthrene;9-naphthalen-2-yl-10-(6-naphthalen-1-ylnaphthalen-2-yl)anthracene;9-(6-naphthalen-1-ylnaphthalen-2-yl)-10-phenanthren-9-ylanthracene;9-(6-naphthalen-2-ylnaphthalen-2-yl)-10-phenanthren-9-ylanthracene;9-naphthalen-2-yl-10-phenanthren-9-ylanthracene;9-naphthalen-2-yl-10-(6-phenanthren-9-ylnaphthalen-2-yl)anthracene;9-naphthalen-2-yl-10-(6-phenylnaphthalen-2-yl)anthracene;9-phenanthren-9-yl-10-(6-phenanthren-9-ylnaphthalen-2-yl)anthracene;bis(9-phenanthren-9-yl-10-(6-phenylnaphthalen-2-yl)anthracene);9-phenanthren-9-yl-10-[6-(2-phenylphenyl)naphthalen-2-yl]anthracene
CID 162182447
6-tert-butyl-1-methylnaphthalene
CID 3019609
2-tert-butylchrysene;2-tert-butylphenanthrene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-[3-(3-phenylphenyl)phenyl]benzene;1-tert-butyl-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene;3-tert-butylpicene
CID 158261275
5-benzo[c]phenanthren-5-ylbenzo[c]phenanthrene;5-(10-benzo[c]phenanthren-5-yl-2,6-ditert-butylanthracen-9-yl)benzo[c]phenanthrene;5-(4-benzo[c]phenanthren-5-ylphenyl)benzo[c]phenanthrene
CID 158647799

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate?
The IUPAC name of 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate (CID 164678347) is 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate.
What is the SMILES notation for 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate?
The canonical SMILES for 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate is Cc1cccc(C)c1-c1c2cc(C(C)(C)C)ccc2[o+]c2c1ccc1ccccc12.F[B-](F)(F)F.
What is the InChIKey of 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate?
The InChIKey is YSABWXPJBFLTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27O.BF4/c1-18-9-8-10-19(2)26(18)27-23-15-13-20-11-6-7-12-22(20)28(23)30-25-16-14-21(17-24(25)27)29(3,4)5;2-1(3,4)5/h6-17H,1-5H3;/q+1;-1.
What are the key properties of 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate?
9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate has a molecular weight of 478.34 g/mol, XLogP of 9.90, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-7-(2,6-dimethylphenyl)benzo[c]xanthen-12-ium tetrafluoroborate is sourced from PubChem (CID 164678347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).