15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene

C39H54BN2O2+ — CID 123225660

IUPAC15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene
SMILESCCCCC1(C)OB(c2ccc3c4c2ccn2c5cc6c(cc5[n+](c42)C(C)(CC)C3(C)CC)C(C)(C)CC6(C)C)OC1(C)C
InChIInChI=1S/C39H54BN2O2/c1-13-16-20-39(12)36(8,9)43-40(44-39)29-18-17-26-32-25(29)19-21-41-30-22-27-28(35(6,7)24-34(27,4)5)23-31(30)42(33(32)41)38(11,15-3)37(26,10)14-2/h17-19,21-23H,13-16,20,24H2,1-12H3/q+1
InChIKeyYQILDXSMIQVYBX-UHFFFAOYSA-N
MW593.69 g/mol
LogP8.77
Rot. Bonds6

About 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene

15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene (PubChem CID 123225660) has the molecular formula C39H54BN2O2+ and a molecular weight of 593.69 g/mol. Its IUPAC name is 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene.

Molecular Properties

Compound Name15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene
PubChem CID123225660
Molecular FormulaC39H54BN2O2+
Molecular Weight593.69 g/mol
Exact Mass593.43
IUPAC Name15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene
SMILESCCCCC1(C)OB(c2ccc3c4c2ccn2c5cc6c(cc5[n+](c42)C(C)(CC)C3(C)CC)C(C)(C)CC6(C)C)OC1(C)C
InChIInChI=1S/C39H54BN2O2/c1-13-16-20-39(12)36(8,9)43-40(44-39)29-18-17-26-32-25(29)19-21-41-30-22-27-28(35(6,7)24-34(27,4)5)23-31(30)42(33(32)41)38(11,15-3)37(26,10)14-2/h17-19,21-23H,13-16,20,24H2,1-12H3/q+1
InChIKeyYQILDXSMIQVYBX-UHFFFAOYSA-N
XLogP8.77
TPSA26.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene with MolForge

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Related Compounds

5-butyl-16,17-diethyl-16,17-dimethyl-8-aza-1-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-1(18),2(7),3,5,9,11(19),12,14-octaene
CID 123229248
1-[[4-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylimidazole
CID 123200610
1-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
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2-hexyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[de]isoquinoline-1,3-dione
CID 90271432
2-[1,5-dihexoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58789473
2-[1,5-dioctoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102216227
4,4,5,5-tetramethyl-2-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)-1,3,2-dioxaborolane
CID 178037002
12-butyl-2,3-diethyl-5-fluoro-2,3-dimethyl-11-aza-1-azoniatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),4,6,8(15),9,12-hexaene
CID 91356022
1,6-bis[4-[(E)-2-(4-butylphenyl)ethenyl]phenyl]pyrene;1-bromo-4-[(E)-2-(4-butylphenyl)ethenyl]benzene;4,4,5,5-tetramethyl-2-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-1-yl]-1,3,2-dioxaborolane
CID 161202085
2-[10,21-dibutyl-3,3,14,14-tetramethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157374508
4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 143982261
N-[4-(4-butylphenyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]aniline
CID 153472793

Frequently Asked Questions

What is the IUPAC name of 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene?
The IUPAC name of 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene (CID 123225660) is 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene.
What is the SMILES notation for 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene?
The canonical SMILES for 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene is CCCCC1(C)OB(c2ccc3c4c2ccn2c5cc6c(cc5[n+](c42)C(C)(CC)C3(C)CC)C(C)(C)CC6(C)C)OC1(C)C.
What is the InChIKey of 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene?
The InChIKey is YQILDXSMIQVYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54BN2O2/c1-13-16-20-39(12)36(8,9)43-40(44-39)29-18-17-26-32-25(29)19-21-41-30-22-27-28(35(6,7)24-34(27,4)5)23-31(30)42(33(32)41)38(11,15-3)37(26,10)14-2/h17-19,21-23H,13-16,20,24H2,1-12H3/q+1.
What are the key properties of 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene?
15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene has a molecular weight of 593.69 g/mol, XLogP of 8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-butyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-19,20-diethyl-5,5,7,7,19,20-hexamethyl-11-aza-1-azoniahexacyclo[12.6.2.02,10.04,8.011,21.018,22]docosa-1(21),2(10),3,8,12,14,16,18(22)-octaene is sourced from PubChem (CID 123225660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).