6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene

C19H17BFNO2 — CID 177421079

IUPAC6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene
SMILESCC(C)(C)c1ccc2c(c1)-c1ccc3cccc4c3[n+]1[B-](F)(O2)O4
InChIInChI=1S/C19H17BFNO2/c1-19(2,3)13-8-10-16-14(11-13)15-9-7-12-5-4-6-17-18(12)22(15)20(21,23-16)24-17/h4-11H,1-3H3
InChIKeyUBVMPYMWHOLYIT-UHFFFAOYSA-N
MW321.16 g/mol
LogP4.13
Rot. Bonds

About 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene

6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene (PubChem CID 177421079) has the molecular formula C19H17BFNO2 and a molecular weight of 321.16 g/mol. Its IUPAC name is 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene.

Molecular Properties

Compound Name6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene
PubChem CID177421079
Molecular FormulaC19H17BFNO2
Molecular Weight321.16 g/mol
Exact Mass321.13
IUPAC Name6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene
SMILESCC(C)(C)c1ccc2c(c1)-c1ccc3cccc4c3[n+]1[B-](F)(O2)O4
InChIInChI=1S/C19H17BFNO2/c1-19(2,3)13-8-10-16-14(11-13)15-9-7-12-5-4-6-17-18(12)22(15)20(21,23-16)24-17/h4-11H,1-3H3
InChIKeyUBVMPYMWHOLYIT-UHFFFAOYSA-N
XLogP4.13
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-ditert-butylanthracene
CID 15740416
1,7-ditert-butylnaphthalene
CID 59350345
6-tert-butyl-1-methyl-2-(2-methylphenyl)quinolin-1-ium
CID 170404904
2-tert-butyl-9H-xanthene
CID 20815655
2,10-ditert-butyltetraphenylene
CID 159208403
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene;2,2-dimethylpropane
CID 43835335
1,2-ditert-butylbenzene;1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,7-ditert-butylnaphthalene
CID 157478652
4,24-ditert-butyl-8,11,14,17,20-pentaoxatricyclo[19.4.0.02,7]pentacosa-1(21),2(7),3,5,22,24-hexaene
CID 5031765
4-tert-butyl-2-naphthalen-2-ylphenol
CID 118868504
alumane;1,3-ditert-butylbenzene
CID 174392215
16-tert-butyl-N-(16-tert-butyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)-N-(2,6-dimethylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032245

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene?
The IUPAC name of 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene (CID 177421079) is 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene.
What is the SMILES notation for 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene?
The canonical SMILES for 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene is CC(C)(C)c1ccc2c(c1)-c1ccc3cccc4c3[n+]1[B-](F)(O2)O4.
What is the InChIKey of 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene?
The InChIKey is UBVMPYMWHOLYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BFNO2/c1-19(2,3)13-8-10-16-14(11-13)15-9-7-12-5-4-6-17-18(12)22(15)20(21,23-16)24-17/h4-11H,1-3H3.
What are the key properties of 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene?
6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene has a molecular weight of 321.16 g/mol, XLogP of 4.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-fluoro-2,19-dioxa-18-azonia-1-boranuidapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene is sourced from PubChem (CID 177421079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).