17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene

C48H63BN2O2+2 — CID 123716768

IUPAC17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene
SMILESCCCCC1CC2CCC1c1cc3c(cc12)-c1cccc[n+]1C(CC)(CCC[n+]1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)C3CC
InChIInChI=1S/C48H63BN2O2/c1-9-12-18-34-29-35-22-24-37(34)40-32-41-42(31-39(35)40)45-20-14-16-28-51(45)48(11-3,43(41)10-2)25-17-27-50-26-15-13-19-44(50)38-30-36(23-21-33(38)4)49-52-46(5,6)47(7,8)53-49/h13-16,19-21,23,26,28,30-32,34-35,37,43H,9-12,17-18,22,24-25,27,29H2,1-8H3/q+2
InChIKeyCTHOKUVVOLVYAI-UHFFFAOYSA-N
MW710.86 g/mol
LogP10.47
Rot. Bonds11

About 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene

17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene (PubChem CID 123716768) has the molecular formula C48H63BN2O2+2 and a molecular weight of 710.86 g/mol. Its IUPAC name is 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene.

Molecular Properties

Compound Name17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene
PubChem CID123716768
Molecular FormulaC48H63BN2O2+2
Molecular Weight710.86 g/mol
Exact Mass710.50
IUPAC Name17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene
SMILESCCCCC1CC2CCC1c1cc3c(cc12)-c1cccc[n+]1C(CC)(CCC[n+]1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)C3CC
InChIInChI=1S/C48H63BN2O2/c1-9-12-18-34-29-35-22-24-37(34)40-32-41-42(31-39(35)40)45-20-14-16-28-51(45)48(11-3,43(41)10-2)25-17-27-50-26-15-13-19-44(50)38-30-36(23-21-33(38)4)49-52-46(5,6)47(7,8)53-49/h13-16,19-21,23,26,28,30-32,34-35,37,43H,9-12,17-18,22,24-25,27,29H2,1-8H3/q+2
InChIKeyCTHOKUVVOLVYAI-UHFFFAOYSA-N
XLogP10.47
TPSA26.22 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene with MolForge

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Related Compounds

21-butyl-13,14-diethyl-14-methyl-13-[1-[2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium-1-yl]ethenyl]-15-azoniahexacyclo[18.2.2.02,19.04,17.06,15.07,12]tetracosa-2(19),3,5,7,9,11,15,17-octaene
CID 123499866
2-[4-cyclopropyl-3-(oxolan-3-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 172645354
2-[3-(furan-2-yl)-4-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168525416
1-butyl-2-methylpyridin-1-ium
CID 13240378
[(4S)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-4-yl]carbamic acid
CID 68537224
4,4,5,5-tetramethyl-2-[9-tetradecyl-13-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-1,3,2-dioxaborolane
CID 140887341
2-butyl-6,7-diethyl-1,7-dimethyl-6-[3-[5-(2-methyl-4-phenylphenyl)-4-azoniatricyclo[6.2.1.02,7]undeca-2,4,6-trien-4-yl]propyl]benzo[a]quinolizin-5-ium
CID 123354635
2-[5,5-dibutyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[b][1]benzogermol-7-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139037624
2-[(3S)-3-ethyl-2,3-dihydro-1-benzofuran-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167398504
2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
2-[7-(1,3,2-dioxaborolan-2-yl)-9-octyl-9H-fluoren-2-yl]-1,3,2-dioxaborolane
CID 163954721
2-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155655000

Frequently Asked Questions

What is the IUPAC name of 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene?
The IUPAC name of 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene (CID 123716768) is 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene.
What is the SMILES notation for 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene?
The canonical SMILES for 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene is CCCCC1CC2CCC1c1cc3c(cc12)-c1cccc[n+]1C(CC)(CCC[n+]1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)C3CC.
What is the InChIKey of 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene?
The InChIKey is CTHOKUVVOLVYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H63BN2O2/c1-9-12-18-34-29-35-22-24-37(34)40-32-41-42(31-39(35)40)45-20-14-16-28-51(45)48(11-3,43(41)10-2)25-17-27-50-26-15-13-19-44(50)38-30-36(23-21-33(38)4)49-52-46(5,6)47(7,8)53-49/h13-16,19-21,23,26,28,30-32,34-35,37,43H,9-12,17-18,22,24-25,27,29H2,1-8H3/q+2.
What are the key properties of 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene?
17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene has a molecular weight of 710.86 g/mol, XLogP of 10.47, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-butyl-11,12-diethyl-11-[3-[2-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-1-ium-1-yl]propyl]-10-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2(15),3,5,7,9,13-hexaene is sourced from PubChem (CID 123716768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).