10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline

C46H48BNO2Si — CID 163615161

IUPAC10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline
SMILESCC1(C)CC(C)(C)c2cc3c(cc21)Oc1cc(N2c4ccccc4[Si](C)(C)c4ccccc42)cc2c1B3c1cc3c(cc1O2)C(C)(C)CC3(C)C
InChIInChI=1S/C46H48BNO2Si/c1-43(2)25-45(5,6)30-23-36-32(21-28(30)43)47-33-22-29-31(46(7,8)26-44(29,3)4)24-37(33)50-39-20-27(19-38(49-36)42(39)47)48-34-15-11-13-17-40(34)51(9,10)41-18-14-12-16-35(41)48/h11-24H,25-26H2,1-10H3
InChIKeyHJIQRIZVDAZTCU-UHFFFAOYSA-N
MW685.79 g/mol
LogP8.94
Rot. Bonds1

About 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline

10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline (PubChem CID 163615161) has the molecular formula C46H48BNO2Si and a molecular weight of 685.79 g/mol. Its IUPAC name is 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline.

Molecular Properties

Compound Name10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline
PubChem CID163615161
Molecular FormulaC46H48BNO2Si
Molecular Weight685.79 g/mol
Exact Mass685.35
IUPAC Name10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline
SMILESCC1(C)CC(C)(C)c2cc3c(cc21)Oc1cc(N2c4ccccc4[Si](C)(C)c4ccccc42)cc2c1B3c1cc3c(cc1O2)C(C)(C)CC3(C)C
InChIInChI=1S/C46H48BNO2Si/c1-43(2)25-45(5,6)30-23-36-32(21-28(30)43)47-33-22-29-31(46(7,8)26-44(29,3)4)24-37(33)50-39-20-27(19-38(49-36)42(39)47)48-34-15-11-13-17-40(34)51(9,10)41-18-14-12-16-35(41)48/h11-24H,25-26H2,1-10H3
InChIKeyHJIQRIZVDAZTCU-UHFFFAOYSA-N
XLogP8.94
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.79
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline with MolForge

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Related Compounds

5-[8-[2-[15-(9,9-dimethylacridin-10-yl)-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-8-yl]ethyl]-5,5,8,22,22,25,25-heptamethyl-12,18-dioxa-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaen-15-yl]-10,10-dimethylbenzo[b][1,4]benzazasiline
CID 174000093
5,5,7,7,21,21,24,24-octamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-17-aza-1-boraheptacyclo[14.11.1.02,10.04,8.012,28.018,27.020,25]octacosa-2,4(8),9,12,14,16(28),18,20(25),26-nonaene
CID 176602135
5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 163484583
15,25-bis(10,10-dimethylbenzo[b][1,4]benzazasilin-5-yl)-18-phenyl-12,28-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-22,36-dioxa-12,18,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23,25,27(38),29(37),30,32,34-hexadecaene
CID 165037521
5-(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-yl)-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 163413478
5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 163484584
10-(5,17-ditert-butyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl)-9,9-diphenylacridine
CID 160797935
5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-N,N-diphenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 163512146
5-[5,17-bis(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[17-(2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-yl]-2,8-dimethyl-10,10-diphenylbenzo[b][1,4]benzazasiline;5-[5-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-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-nonaen-11-yl]-10,10-diphenylbenzo[b][1,4]benzazasiline
CID 163622558
5-(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-yl)-10-phenyl-10H-benzo[b][1,4]benzazagermine
CID 163415442
39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine;31,31-dimethyl-15-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28-oxa-12,18,22,38-tetraza-31-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine;39,39-dimethyl-15-N,15-N,25-N,25-N,12,18,22,32-octakis-phenyl-28-oxa-12,18,22,32-tetraza-39-sila-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.031,40.033,38.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29,31(40),33,35,37,41-octadecaene-15,25-diamine
CID 163927163
[11-(10,10-diphenylbenzo[b][1,4]benzazasilin-5-yl)-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-nonaen-5-yl]-bis(2,4,6-trimethylphenyl)borane
CID 163426544

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline?
The IUPAC name of 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline (CID 163615161) is 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline.
What is the SMILES notation for 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline?
The canonical SMILES for 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline is CC1(C)CC(C)(C)c2cc3c(cc21)Oc1cc(N2c4ccccc4[Si](C)(C)c4ccccc42)cc2c1B3c1cc3c(cc1O2)C(C)(C)CC3(C)C.
What is the InChIKey of 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline?
The InChIKey is HJIQRIZVDAZTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48BNO2Si/c1-43(2)25-45(5,6)30-23-36-32(21-28(30)43)47-33-22-29-31(46(7,8)26-44(29,3)4)24-37(33)50-39-20-27(19-38(49-36)42(39)47)48-34-15-11-13-17-40(34)51(9,10)41-18-14-12-16-35(41)48/h11-24H,25-26H2,1-10H3.
What are the key properties of 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline?
10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline has a molecular weight of 685.79 g/mol, XLogP of 8.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-5-(5,5,7,7,21,21,23,23-octamethyl-11,17-dioxa-1-boraheptacyclo[14.10.1.02,10.04,8.012,27.018,26.020,24]heptacosa-2,4(8),9,12,14,16(27),18,20(24),25-nonaen-14-yl)benzo[b][1,4]benzazasiline is sourced from PubChem (CID 163615161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).