4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium

C27H25F2N2O+ — CID 153464465

IUPAC4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C
InChIInChI=1S/C27H25F2N2O/c1-15-6-8-19-24-20(29)11-17(28)12-22(24)32-26(19)23(15)25-18-9-7-16(13-27(2,3)4)10-21(18)30-14-31(25)5/h6-12,14H,13H2,1-5H3/q+1
InChIKeyKJQPOGGJHXOJCO-UHFFFAOYSA-N
MW431.51 g/mol
LogP6.80
Rot. Bonds2

About 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium

4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium (PubChem CID 153464465) has the molecular formula C27H25F2N2O+ and a molecular weight of 431.51 g/mol. Its IUPAC name is 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium.

Molecular Properties

Compound Name4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium
PubChem CID153464465
Molecular FormulaC27H25F2N2O+
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium
SMILESCc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C
InChIInChI=1S/C27H25F2N2O/c1-15-6-8-19-24-20(29)11-17(28)12-22(24)32-26(19)23(15)25-18-9-7-16(13-27(2,3)4)10-21(18)30-14-31(25)5/h6-12,14H,13H2,1-5H3/q+1
InChIKeyKJQPOGGJHXOJCO-UHFFFAOYSA-N
XLogP6.80
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-3-methylquinazolin-3-ium
CID 152818349
2,4-difluoro-7-methyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464413
4-(1,7-difluoro-2,3-dimethyldibenzofuran-4-yl)-3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium
CID 153464574
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 153464385
8-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-4-fluoro-7-methyl-2-(4-phenylphenyl)-[1]benzofuro[2,3-b]pyridine
CID 164849883
17-(2,2-dimethylpropyl)-3,24-dimethyl-12-oxa-22-aza-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13,15,17,19,21(25),22-dodecaene
CID 168733604
2-(7-fluoro-3,9-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464728
2-[6-[3-(2,2-dimethylpropyl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166038288
2-[7-[4-(3-tert-butylphenyl)phenyl]-9-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849314
4-(2,2-dimethylpropyl)-1-methyl-2-(6-methyl-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaen-5-yl)pyridin-1-ium
CID 167357663
4-(2,2-dimethylpropyl)-2-(7-fluorodibenzofuran-4-yl)pyridine
CID 170777206
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868

Frequently Asked Questions

What is the IUPAC name of 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium?
The IUPAC name of 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium (CID 153464465) is 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium.
What is the SMILES notation for 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium?
The canonical SMILES for 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium is Cc1ccc2c(oc3cc(F)cc(F)c32)c1-c1c2ccc(CC(C)(C)C)cc2nc[n+]1C.
What is the InChIKey of 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium?
The InChIKey is KJQPOGGJHXOJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N2O/c1-15-6-8-19-24-20(29)11-17(28)12-22(24)32-26(19)23(15)25-18-9-7-16(13-27(2,3)4)10-21(18)30-14-31(25)5/h6-12,14H,13H2,1-5H3/q+1.
What are the key properties of 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium?
4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium has a molecular weight of 431.51 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,9-difluoro-3-methyldibenzofuran-4-yl)-7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium is sourced from PubChem (CID 153464465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).