10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one

C45H34B2N2O3 — CID 156863327

IUPAC10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one
SMILESCC1=C(c2c(C)cccc2C)B2c3ccccc3Oc3cc4cc5c6c7c4c(c32)N1C(=O)N7C(C)=C(c1c(C)cccc1C)B6c1ccccc1O5
InChIInChI=1S/C45H34B2N2O3/c1-23-13-11-14-24(2)36(23)39-27(5)48-43-38-29(21-34-41(43)46(39)30-17-7-9-19-32(30)51-34)22-35-42-44(38)49(45(48)50)28(6)40(37-25(3)15-12-16-26(37)4)47(42)31-18-8-10-20-33(31)52-35/h7-22H,1-6H3
InChIKeyOLGMCYXZDQGYKV-UHFFFAOYSA-N
MW672.40 g/mol
LogP8.22
Rot. Bonds2

About 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one

10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one (PubChem CID 156863327) has the molecular formula C45H34B2N2O3 and a molecular weight of 672.40 g/mol. Its IUPAC name is 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one.

Molecular Properties

Compound Name10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one
PubChem CID156863327
Molecular FormulaC45H34B2N2O3
Molecular Weight672.40 g/mol
Exact Mass672.28
IUPAC Name10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one
SMILESCC1=C(c2c(C)cccc2C)B2c3ccccc3Oc3cc4cc5c6c7c4c(c32)N1C(=O)N7C(C)=C(c1c(C)cccc1C)B6c1ccccc1O5
InChIInChI=1S/C45H34B2N2O3/c1-23-13-11-14-24(2)36(23)39-27(5)48-43-38-29(21-34-41(43)46(39)30-17-7-9-19-32(30)51-34)22-35-42-44(38)49(45(48)50)28(6)40(37-25(3)15-12-16-26(37)4)47(42)31-18-8-10-20-33(31)52-35/h7-22H,1-6H3
InChIKeyOLGMCYXZDQGYKV-UHFFFAOYSA-N
XLogP8.22
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.40
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one with MolForge

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Related Compounds

6,11-dimethyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174071869
14,30-dioxa-2,4-diaza-7,37-diboratridecacyclo[20.16.1.17,15.125,29.02,35.04,9.05,39.06,20.08,13.024,38.031,36.019,41.037,40]hentetraconta-1(39),5,8,10,12,15,17,19(41),20,22,24(38),25(40),26,28,31,33,35-heptadecaen-3-one
CID 168741881
N,N-bis(2,6-dimethylphenyl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 156666846
11-tert-butyl-6-methyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 174063264
26,32,36,42-tetraoxa-12-aza-1,5,19-triboratridecacyclo[35.11.1.127,31.02,35.04,33.05,30.06,11.012,29.013,18.019,28.020,25.041,49.043,48]pentaconta-2(35),3,6,8,10,13,15,17,20,22,24,27(50),28,30,33,37,39,41(49),43,45,47-henicosaene
CID 156686438
27-phenyl-10,14-dioxa-27,34-diaza-3,21-diboradecacyclo[19.13.1.122,26.02,11.03,32.04,9.013,35.015,20.028,33.034,36]hexatriaconta-1,4,6,8,11,13(35),15,17,19,22(36),23,25,28,30,32-pentadecaene
CID 168813584
10-[2-(2-methylphenyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 164748077
15,24,33-tris(2,6-dimethylphenyl)-18-phenyl-21,27,30-tris(2,4,6-trimethylphenyl)-12,36-dioxa-3,45-dithia-18,21,27,30-tetraza-1,5,43-triboratridecacyclo[24.20.1.15,13.131,35.02,20.04,19.06,11.022,47.028,46.029,44.037,42.017,49.043,48]nonatetraconta-2(20),4(19),6,8,10,13,15,17(49),22(47),23,25,28(46),29(44),31(48),32,34,37,39,41-nonadecaene
CID 162713711
10,16-dioxa-3-boraoctacyclo[20.6.2.13,11.02,17.04,9.019,29.026,30.015,31]hentriaconta-1(29),2(17),4,6,8,11(31),12,14,18,20,22(30),23,25,27-tetradecaene
CID 123766763
10-[2,4-dimethyl-6-(trideuteriomethyl)phenyl]benzo[b][1,4]benzoxaborinine
CID 167555800
15,37-bis(2,6-dimethylphenyl)-10,42-dioxa-1,25-diaza-15,22,30,37-tetrabora-4-aluminapentadecacyclo[28.18.2.15,9.02,29.03,26.04,47.011,24.014,23.016,21.022,27.031,36.038,50.041,49.043,48.025,51]henpentaconta-2(29),3(26),5,7,9(51),11(24),12,14(23),16,18,20,27,31,33,35,38(50),39,41(49),43(48),44,46-henicosaene
CID 166007020
15,28,35-tris(2,4,6-trimethylphenyl)-12,18,22,32,38-pentaoxa-28-aza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13(51),14,16,19,23,25,27(49),29(48),30,33,35,37(50),39,41,43,46-henicosaene
CID 162714118

Frequently Asked Questions

What is the IUPAC name of 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one?
The IUPAC name of 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one (CID 156863327) is 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one.
What is the SMILES notation for 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one?
The canonical SMILES for 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one is CC1=C(c2c(C)cccc2C)B2c3ccccc3Oc3cc4cc5c6c7c4c(c32)N1C(=O)N7C(C)=C(c1c(C)cccc1C)B6c1ccccc1O5.
What is the InChIKey of 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one?
The InChIKey is OLGMCYXZDQGYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34B2N2O3/c1-23-13-11-14-24(2)36(23)39-27(5)48-43-38-29(21-34-41(43)46(39)30-17-7-9-19-32(30)51-34)22-35-42-44(38)49(45(48)50)28(6)40(37-25(3)15-12-16-26(37)4)47(42)31-18-8-10-20-33(31)52-35/h7-22H,1-6H3.
What are the key properties of 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one?
10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one has a molecular weight of 672.40 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,16-bis(2,6-dimethylphenyl)-11,15-dimethyl-2,24-dioxa-12,14-diaza-9,17-diboranonacyclo[23.5.3.03,8.09,30.012,29.014,27.017,26.018,23.028,32]tritriaconta-1(31),3,5,7,10,15,18,20,22,25,27,29,32-tridecaen-13-one is sourced from PubChem (CID 156863327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).