14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C184H168B4N8S2Si4 — CID 162085889

IUPAC14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc(N2c3cccc4c3B3c5c2cc(C(C)(C)C)cc5[Si](C)(C)c2cc(C(C)(C)C)cc(c23)N4c2ccc(C(C)(C)C)cc2)cc1.C[Si]1(C)c2cccc3c2B2c4c(cccc4N(c4ccccc4)c4cccc1c42)N3c1ccccc1.[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2cc3c4c(c2)N(C25CC6CC(CC(C6)C2)C5)c2cccc5c2B4c2c(cccc2[Si]5(c2ccccc2)c2ccccc2)S3)c([2H])c1[2H].c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(C25CC6CC(CC(C6)C2)C5)c2cccc5c2B4c2c(cccc2[Si]5(c2ccccc2)c2ccccc2)S3)cc1
InChIInChI=1S/2C52H43BN2SSi.C48H57BN2Si.C32H25BN2Si/c2*1-5-15-38(16-6-1)54(39-17-7-2-8-18-39)40-30-44-49-46(31-40)56-45-24-14-26-48-51(45)53(49)50-43(55(44)52-32-35-27-36(33-52)29-37(28-35)34-52)23-13-25-47(50)57(48,41-19-9-3-10-20-41)42-21-11-4-12-22-42;1-45(2,3)30-18-22-34(23-19-30)50-36-16-15-17-37-42(36)49-43-38(50)26-32(47(7,8)9)28-40(43)52(13,14)41-29-33(48(10,11)12)27-39(44(41)49)51(37)35-24-20-31(21-25-35)46(4,5)6;1-36(2)28-20-10-18-26-31(28)33-30-24(34(26)22-12-5-3-6-13-22)16-9-17-25(30)35(23-14-7-4-8-15-23)27-19-11-21-29(36)32(27)33/h2*1-26,30-31,35-37H,27-29,32-34H2;15-29H,1-14H3;3-21H,1-2H3/i1D,5D,6D,15D,16D;;;
InChIKeyZCYJDZXNQKHKFA-JDSUVBADSA-N
MW2716.18 g/mol
LogP31.50
Rot. Bonds16

About 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 162085889) has the molecular formula C184H168B4N8S2Si4 and a molecular weight of 2716.18 g/mol. Its IUPAC name is 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
PubChem CID162085889
Molecular FormulaC184H168B4N8S2Si4
Molecular Weight2716.18 g/mol
Exact Mass2714.26
IUPAC Name14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
SMILESCC(C)(C)c1ccc(N2c3cccc4c3B3c5c2cc(C(C)(C)C)cc5[Si](C)(C)c2cc(C(C)(C)C)cc(c23)N4c2ccc(C(C)(C)C)cc2)cc1.C[Si]1(C)c2cccc3c2B2c4c(cccc4N(c4ccccc4)c4cccc1c42)N3c1ccccc1.[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2cc3c4c(c2)N(C25CC6CC(CC(C6)C2)C5)c2cccc5c2B4c2c(cccc2[Si]5(c2ccccc2)c2ccccc2)S3)c([2H])c1[2H].c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(C25CC6CC(CC(C6)C2)C5)c2cccc5c2B4c2c(cccc2[Si]5(c2ccccc2)c2ccccc2)S3)cc1
InChIInChI=1S/2C52H43BN2SSi.C48H57BN2Si.C32H25BN2Si/c2*1-5-15-38(16-6-1)54(39-17-7-2-8-18-39)40-30-44-49-46(31-40)56-45-24-14-26-48-51(45)53(49)50-43(55(44)52-32-35-27-36(33-52)29-37(28-35)34-52)23-13-25-47(50)57(48,41-19-9-3-10-20-41)42-21-11-4-12-22-42;1-45(2,3)30-18-22-34(23-19-30)50-36-16-15-17-37-42(36)49-43-38(50)26-32(47(7,8)9)28-40(43)52(13,14)41-29-33(48(10,11)12)27-39(44(41)49)51(37)35-24-20-31(21-25-35)46(4,5)6;1-36(2)28-20-10-18-26-31(28)33-30-24(34(26)22-12-5-3-6-13-22)16-9-17-25(30)35(23-14-7-4-8-15-23)27-19-11-21-29(36)32(27)33/h2*1-26,30-31,35-37H,27-29,32-34H2;15-29H,1-14H3;3-21H,1-2H3/i1D,5D,6D,15D,16D;;;
InChIKeyZCYJDZXNQKHKFA-JDSUVBADSA-N
XLogP31.50
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms202
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002716.18
LogP ≤ 531.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

8-(1-adamantyl)-14-(4-tert-butylphenyl)-22,22-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8-(1-adamantyl)-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene;8,14-bis(1-adamantyl)-22,22-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;8,14-bis[4-(1-adamantyl)phenyl]-22,22-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 159888815
8-(1-adamantyl)-11-methyl-14,22,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 157492927
5-tert-butyl-8-(4-tert-butylphenyl)-14-(3,5-ditert-butylphenyl)-22-methyl-N,N,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-11-amine
CID 158321712
5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-methyl-N,N,22-triphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 158564054
8-(1-adamantyl)-11,22-dimethyl-14,22-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 159144138
8-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-14-(4-trimethylsilylphenyl)-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 158933757
25-tert-butyl-N,15-bis(4-tert-butylphenyl)-N,11,11-triphenyl-21-thia-15-aza-11-sila-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaen-18-amine
CID 163608273
8,14-bis(4-fluorophenyl)-N,N,22,22-tetraphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 157266421
8,14-bis[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N,N,22,22-tetraphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 158998261
5-tert-butyl-14-(3,5-ditert-butylphenyl)-N,N,22,22-tetraphenyl-8-oxa-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 162028485
8,14-bis(4-tert-butylphenyl)-5,11,22,22-tetramethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 159207527
8,14-bis[4-(1-adamantyl)phenyl]-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 157062410

Frequently Asked Questions

What is the IUPAC name of 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The IUPAC name of 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 162085889) is 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.
What is the SMILES notation for 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The canonical SMILES for 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(N2c3cccc4c3B3c5c2cc(C(C)(C)C)cc5[Si](C)(C)c2cc(C(C)(C)C)cc(c23)N4c2ccc(C(C)(C)C)cc2)cc1.C[Si]1(C)c2cccc3c2B2c4c(cccc4N(c4ccccc4)c4cccc1c42)N3c1ccccc1.[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2cc3c4c(c2)N(C25CC6CC(CC(C6)C2)C5)c2cccc5c2B4c2c(cccc2[Si]5(c2ccccc2)c2ccccc2)S3)c([2H])c1[2H].c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(C25CC6CC(CC(C6)C2)C5)c2cccc5c2B4c2c(cccc2[Si]5(c2ccccc2)c2ccccc2)S3)cc1.
What is the InChIKey of 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
The InChIKey is ZCYJDZXNQKHKFA-JDSUVBADSA-N. The full InChI is InChI=1S/2C52H43BN2SSi.C48H57BN2Si.C32H25BN2Si/c2*1-5-15-38(16-6-1)54(39-17-7-2-8-18-39)40-30-44-49-46(31-40)56-45-24-14-26-48-51(45)53(49)50-43(55(44)52-32-35-27-36(33-52)29-37(28-35)34-52)23-13-25-47(50)57(48,41-19-9-3-10-20-41)42-21-11-4-12-22-42;1-45(2,3)30-18-22-34(23-19-30)50-36-16-15-17-37-42(36)49-43-38(50)26-32(47(7,8)9)28-40(43)52(13,14)41-29-33(48(10,11)12)27-39(44(41)49)51(37)35-24-20-31(21-25-35)46(4,5)6;1-36(2)28-20-10-18-26-31(28)33-30-24(34(26)22-12-5-3-6-13-22)16-9-17-25(30)35(23-14-7-4-8-15-23)27-19-11-21-29(36)32(27)33/h2*1-26,30-31,35-37H,27-29,32-34H2;15-29H,1-14H3;3-21H,1-2H3/i1D,5D,6D,15D,16D;;;.
What are the key properties of 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?
14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 2716.18 g/mol, XLogP of 31.50, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(1-adamantyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N,22,22-triphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;14-(1-adamantyl)-N,N,22,22-tetraphenyl-8-thia-14-aza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine;5,17-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22,22-dimethyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;22,22-dimethyl-8,14-diphenyl-8,14-diaza-22-sila-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 162085889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).