spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole]

C54H28BN3Si — CID 177289927

IUPACspiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole]
SMILESc1ccc2c(c1)-c1ccccc1[Si]21c2ccc3c4c2-n2c5c(cccc5c5cccc1c52)B4c1cc2c(c4cccc5c6ccccc6n2c54)c2c4ccccc4n-3c12
InChIInChI=1S/C54H28BN3Si/c1-5-21-39-29(12-1)32-16-9-19-36-47-42(57(39)50(32)36)28-38-53-48(47)35-15-2-6-22-40(35)56(53)41-26-27-46-54-49(41)55(38)37-20-10-17-33-34-18-11-25-45(52(34)58(54)51(33)37)59(46)43-23-7-3-13-30(43)31-14-4-8-24-44(31)59/h1-28H
InChIKeyWVYSIZIAOLWLAQ-UHFFFAOYSA-N
MW757.74 g/mol
LogP7.85
Rot. Bonds

About spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole]

spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole] (PubChem CID 177289927) has the molecular formula C54H28BN3Si and a molecular weight of 757.74 g/mol. Its IUPAC name is spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole].

Molecular Properties

Compound Namespiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole]
PubChem CID177289927
Molecular FormulaC54H28BN3Si
Molecular Weight757.74 g/mol
Exact Mass757.21
IUPAC Namespiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole]
SMILESc1ccc2c(c1)-c1ccccc1[Si]21c2ccc3c4c2-n2c5c(cccc5c5cccc1c52)B4c1cc2c(c4cccc5c6ccccc6n2c54)c2c4ccccc4n-3c12
InChIInChI=1S/C54H28BN3Si/c1-5-21-39-29(12-1)32-16-9-19-36-47-42(57(39)50(32)36)28-38-53-48(47)35-15-2-6-22-40(35)56(53)41-26-27-46-54-49(41)55(38)37-20-10-17-33-34-18-11-25-45(52(34)58(54)51(33)37)59(46)43-23-7-3-13-30(43)31-14-4-8-24-44(31)59/h1-28H
InChIKeyWVYSIZIAOLWLAQ-UHFFFAOYSA-N
XLogP7.85
TPSA14.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.74
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole] with MolForge

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Related Compounds

37-phenylspiro[5,22,37-triaza-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6,8,10,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,9'-fluorene]
CID 177290168
1,10,37-triaza-25-boratridecacyclo[22.18.1.110,17.125,38.126,30.02,7.08,43.09,22.011,16.031,36.021,46.037,45.042,44]hexatetraconta-2,4,6,8(43),9(22),11,13,15,17(46),18,20,23,26(45),27,29,31,33,35,38(44),39,41-henicosaene
CID 170535660
3',7',9,14-tetratert-butyl-37-(4-propan-2-ylphenyl)spiro[5,22,37-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.030,38.031,36.016,41]hentetraconta-1(39),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29(40),30(38),31,33,35-octadecaene-17,5'-benzo[b][1]benzosilole]
CID 177289976
30,46,46-triphenyl-1,7,26,30-tetraza-46-sila-19,40-diborahexadecacyclo[39.11.1.12,6.17,14.03,40.04,26.05,19.08,13.020,25.024,28.027,39.029,37.031,36.045,53.047,52.018,54]pentapentaconta-2,4,6(55),8,10,12,14,16,18(54),20(25),21,23,27,29(37),31,33,35,38,41(53),42,44,47,49,51-tetracosaene
CID 176762123
5-phenyl-5,20,31-triaza-1-boraundecacyclo[22.13.2.12,13.04,12.06,11.014,19.021,38.025,30.031,39.032,37.020,40]tetraconta-2,4(12),6,8,10,13(40),14,16,18,21(38),22,24(39),25,27,29,32,34,36-octadecaene
CID 170519842
3',7',9,14-tetratert-butyl-32-phenylspiro[5,22,32-triaza-17-sila-2-boradodecacyclo[20.17.1.15,12.02,7.03,21.04,18.06,11.023,28.029,40.031,39.033,38.016,41]hentetraconta-1(40),3(21),4(18),6(11),7,9,12(41),13,15,19,23,25,27,29,31(39),33,35,37-octadecaene-17,5'-benzo[b][1]benzosilole]
CID 177289975
10,13-dimethyl-23,24-diphenylspiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6,8,10,12,14,16(34),19,23,25(33),26,28,30-pentadecaene-17,5'-benzo[b][1]benzosilole]
CID 177289703
3',7',9,14-tetratert-butyl-N-(3-propan-2-ylphenyl)-N-(4-propan-2-ylphenyl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]-30-amine
CID 177290121
3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]
CID 177290040
26-phenyl-13,24-diaza-1-boranonacyclo[15.13.2.12,6.07,12.014,31.018,23.024,32.025,30.013,33]tritriaconta-2(33),3,5,7,9,11,14(31),15,17(32),18,20,22,25(30),26,28-pentadecaene
CID 177271722
(23,24-diphenyl-9-trimethylsilylspiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.025,33.026,31.016,34]tetratriaconta-1(32),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25(33),26,28,30-pentadecaene-17,5'-benzo[b][1]benzosilole]-14-yl)-trimethylsilane
CID 177289804
1,10-diaza-25-boraundecacyclo[18.17.1.13,10.125,33.02,19.04,9.011,16.024,38.026,31.017,40.037,39]tetraconta-2(19),3(40),4,6,8,11,13,15,17,20,22,24(38),26,28,30,33(39),34,36-octadecaene
CID 174139030

Frequently Asked Questions

What is the IUPAC name of spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole]?
The IUPAC name of spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole] (CID 177289927) is spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole].
What is the SMILES notation for spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole]?
The canonical SMILES for spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole] is c1ccc2c(c1)-c1ccccc1[Si]21c2ccc3c4c2-n2c5c(cccc5c5cccc1c52)B4c1cc2c(c4cccc5c6ccccc6n2c54)c2c4ccccc4n-3c12.
What is the InChIKey of spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole]?
The InChIKey is WVYSIZIAOLWLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28BN3Si/c1-5-21-39-29(12-1)32-16-9-19-36-47-42(57(39)50(32)36)28-38-53-48(47)35-15-2-6-22-40(35)56(53)41-26-27-46-54-49(41)55(38)37-20-10-17-33-34-18-11-25-45(52(34)58(54)51(33)37)59(46)43-23-7-3-13-30(43)31-14-4-8-24-44(31)59/h1-28H.
What are the key properties of spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole]?
spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole] has a molecular weight of 757.74 g/mol, XLogP of 7.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,21,28-triaza-40-sila-25-boratetradecacyclo[22.20.1.110,14.128,35.02,7.08,45.09,22.015,20.025,30.026,44.027,41.029,34.021,47.039,46]heptatetraconta-2,4,6,8(45),9(22),10,12,14(47),15,17,19,23,26(44),27(41),29,31,33,35(46),36,38,42-henicosaene-40,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 177289927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).