[12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane

C70H54B2N2Si2 — CID 170526015

IUPAC[12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane
SMILESC[Si](C)(C)c1cc2c3c(cc4c([Si](C)(C)C)cc5c6c(cc1c3c46)B1c3ccccc3N(c3ccccc3-c3ccccc3)c3cccc-5c31)B1c3ccccc3N(c3ccccc3-c3ccccc3)c3cccc-2c31
InChIInChI=1S/C70H54B2N2Si2/c1-75(2,3)63-41-49-47-29-21-37-61-69(47)72(54-32-16-20-36-60(54)73(61)57-33-17-13-27-45(57)43-23-9-7-10-24-43)56-40-52-64(76(4,5)6)42-50-48-30-22-38-62-70(48)71(55-39-51(63)67(65(49)56)68(52)66(50)55)53-31-15-19-35-59(53)74(62)58-34-18-14-28-46(58)44-25-11-8-12-26-44/h7-42H,1-6H3
InChIKeyMYLPBDHFKMWQKV-UHFFFAOYSA-N
MW1001.01 g/mol
LogP13.57
Rot. Bonds6

About [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane

[12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane (PubChem CID 170526015) has the molecular formula C70H54B2N2Si2 and a molecular weight of 1001.01 g/mol. Its IUPAC name is [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane.

Molecular Properties

Compound Name[12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane
PubChem CID170526015
Molecular FormulaC70H54B2N2Si2
Molecular Weight1001.01 g/mol
Exact Mass1000.40
IUPAC Name[12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane
SMILESC[Si](C)(C)c1cc2c3c(cc4c([Si](C)(C)C)cc5c6c(cc1c3c46)B1c3ccccc3N(c3ccccc3-c3ccccc3)c3cccc-5c31)B1c3ccccc3N(c3ccccc3-c3ccccc3)c3cccc-2c31
InChIInChI=1S/C70H54B2N2Si2/c1-75(2,3)63-41-49-47-29-21-37-61-69(47)72(54-32-16-20-36-60(54)73(61)57-33-17-13-27-45(57)43-23-9-7-10-24-43)56-40-52-64(76(4,5)6)42-50-48-30-22-38-62-70(48)71(55-39-51(63)67(65(49)56)68(52)66(50)55)53-31-15-19-35-59(53)74(62)58-34-18-14-28-46(58)44-25-11-8-12-26-44/h7-42H,1-6H3
InChIKeyMYLPBDHFKMWQKV-UHFFFAOYSA-N
XLogP13.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.01
LogP ≤ 513.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane with MolForge

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Related Compounds

trimethyl-(39-methyl-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37(41),38-icosaen-20-yl)silane
CID 174153355
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 160796704
15,34-dibromo-12,20,31,39-tetraphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525396
20,39-bis(2,6-diphenylphenyl)-12,31-diphenyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene-15,34-dicarbonitrile
CID 170525410
10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511374
20,39-bis(2-phenylphenyl)-12,31-dioxa-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6,8,10,13,15,17(44),19,22,25,27,29,32,34,36(43),37(41),38-icosaene
CID 170525327
8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 165048438
9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
CID 166568299
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158286502
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
3,11,17-triphenyl-8-(2-phenylphenyl)-14-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167381299
4,18-di(dibenzofuran-1-yl)-11-phenyl-8,14-bis(2-phenylphenyl)-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 171399750

Frequently Asked Questions

What is the IUPAC name of [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane?
The IUPAC name of [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane (CID 170526015) is [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane.
What is the SMILES notation for [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane?
The canonical SMILES for [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane is C[Si](C)(C)c1cc2c3c(cc4c([Si](C)(C)C)cc5c6c(cc1c3c46)B1c3ccccc3N(c3ccccc3-c3ccccc3)c3cccc-5c31)B1c3ccccc3N(c3ccccc3-c3ccccc3)c3cccc-2c31.
What is the InChIKey of [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane?
The InChIKey is MYLPBDHFKMWQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H54B2N2Si2/c1-75(2,3)63-41-49-47-29-21-37-61-69(47)72(54-32-16-20-36-60(54)73(61)57-33-17-13-27-45(57)43-23-9-7-10-24-43)56-40-52-64(76(4,5)6)42-50-48-30-22-38-62-70(48)71(55-39-51(63)67(65(49)56)68(52)66(50)55)53-31-15-19-35-59(53)74(62)58-34-18-14-28-46(58)44-25-11-8-12-26-44/h7-42H,1-6H3.
What are the key properties of [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane?
[12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane has a molecular weight of 1001.01 g/mol, XLogP of 13.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [12,31-bis(2-phenylphenyl)-39-trimethylsilyl-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(41),2,4(42),6,8,10,13,15,17(44),18,20,22,25,27,29,32,34,36(43),37,39-icosaen-20-yl]-trimethylsilane is sourced from PubChem (CID 170526015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).