17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C35H30BNO — CID 146995169

IUPAC17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1cc(C)c(-c2cc3c4c(c2)N(c2ccccc2)c2cc(C)cc(C)c2B4c2ccccc2O3)c(C)c1
InChIInChI=1S/C35H30BNO/c1-21-15-23(3)33(24(4)16-21)26-19-30-35-32(20-26)38-31-14-10-9-13-28(31)36(35)34-25(5)17-22(2)18-29(34)37(30)27-11-7-6-8-12-27/h6-20H,1-5H3
InChIKeyAQYKALWNPJFESP-UHFFFAOYSA-N
MW491.44 g/mol
LogP7.30
Rot. Bonds2

About 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 146995169) has the molecular formula C35H30BNO and a molecular weight of 491.44 g/mol. Its IUPAC name is 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID146995169
Molecular FormulaC35H30BNO
Molecular Weight491.44 g/mol
Exact Mass491.24
IUPAC Name17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCc1cc(C)c(-c2cc3c4c(c2)N(c2ccccc2)c2cc(C)cc(C)c2B4c2ccccc2O3)c(C)c1
InChIInChI=1S/C35H30BNO/c1-21-15-23(3)33(24(4)16-21)26-19-30-35-32(20-26)38-31-14-10-9-13-28(31)36(35)34-25(5)17-22(2)18-29(34)37(30)27-11-7-6-8-12-27/h6-20H,1-5H3
InChIKeyAQYKALWNPJFESP-UHFFFAOYSA-N
XLogP7.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

15,22,25,32,35-pentakis(2,4,6-trimethylphenyl)-12,18,28,38-tetraoxa-22,32-diaza-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(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene
CID 162713684
15,25,28,35-tetrakis(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 162714021
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
11-carbazol-9-yl-14-(3,5-dimethylphenyl)-17,19-dimethyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 146796911
18,32-dimethyl-21,25,29-triphenyl-15,35-dioxa-21,25,29-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16,18,20(43),22,27,30(42),31,33,36,38,40-octadecaene
CID 159809287
15,24,33-tris(2,6-dimethylphenyl)-30-phenyl-18,27-bis(2,4,6-trimethylphenyl)-12,21,36-trioxa-3,45-dithia-18,27,30-triaza-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),22,24,26(47),28(46),29(44),31(48),32,34,37,39,41-nonadecaene
CID 162713706
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
15,25-bis(2,6-dimethylphenyl)-7,32-dimethyl-12,28-bis(4-methylphenyl)-18,22-dioxa-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29(34),30,32-pentadecaene
CID 148503837
5,17-di(carbazol-9-yl)-8,14-diphenyl-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 166005780
8,14-bis(4-phenylphenyl)-4,11,18-tris(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 166005750
4-carbazol-9-yl-8,14-diphenyl-11-(2,4,6-trimethylphenyl)-8,14-diaza-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 166005853
9,41-diphenyl-15,18,25,28,35-pentakis(2,4,6-trimethylphenyl)-12,22,38-trioxa-18,28,32-triaza-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(11),7,9,13,15,17(51),19,23,25,27(49),29(48),30,33(50),34,36,39(44),40,42,46-henicosaene
CID 162713969

Frequently Asked Questions

What is the IUPAC name of 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 146995169) is 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is Cc1cc(C)c(-c2cc3c4c(c2)N(c2ccccc2)c2cc(C)cc(C)c2B4c2ccccc2O3)c(C)c1.
What is the InChIKey of 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is AQYKALWNPJFESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BNO/c1-21-15-23(3)33(24(4)16-21)26-19-30-35-32(20-26)38-31-14-10-9-13-28(31)36(35)34-25(5)17-22(2)18-29(34)37(30)27-11-7-6-8-12-27/h6-20H,1-5H3.
What are the key properties of 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 491.44 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-dimethyl-14-phenyl-11-(2,4,6-trimethylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 146995169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).