[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane

C54H58B2Si — CID 140727613

IUPAC[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)[Si](C)(C)c2cccc4c(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)ccc-3c24)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C54H58B2Si/c1-31-22-35(5)51(36(6)23-31)55(52-37(7)24-32(2)25-38(52)8)43-18-19-44-45-20-21-47(46-16-15-17-48(50(45)46)57(13,14)49(44)30-43)56(53-39(9)26-33(3)27-40(53)10)54-41(11)28-34(4)29-42(54)12/h15-30H,1-14H3
InChIKeyNYJWHOHGTAVJJM-UHFFFAOYSA-N
MW756.77 g/mol
LogP8.38
Rot. Bonds6

About [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane

[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane (PubChem CID 140727613) has the molecular formula C54H58B2Si and a molecular weight of 756.77 g/mol. Its IUPAC name is [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane.

Molecular Properties

Compound Name[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane
PubChem CID140727613
Molecular FormulaC54H58B2Si
Molecular Weight756.77 g/mol
Exact Mass756.45
IUPAC Name[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane
SMILESCc1cc(C)c(B(c2ccc3c(c2)[Si](C)(C)c2cccc4c(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)ccc-3c24)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C54H58B2Si/c1-31-22-35(5)51(36(6)23-31)55(52-37(7)24-32(2)25-38(52)8)43-18-19-44-45-20-21-47(46-16-15-17-48(50(45)46)57(13,14)49(44)30-43)56(53-39(9)26-33(3)27-40(53)10)54-41(11)28-34(4)29-42(54)12/h15-30H,1-14H3
InChIKeyNYJWHOHGTAVJJM-UHFFFAOYSA-N
XLogP8.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.77
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane with MolForge

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Related Compounds

[4-[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 140727486
[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140727450
[5-bis(4-tert-butylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(4-tert-butylphenyl)borane
CID 140727475
[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140727606
8,8-dimethyl-5-N,14-N-diphenyl-5-N,14-N-bis(2,4,6-trimethylphenyl)-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene-5,14-diamine
CID 140757038
[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-bis(2,4,6-trimethylphenyl)borane
CID 23115800
[5-bis(2,4,6-trimethylphenyl)boranyl-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaen-16-yl]-bis(2,4,6-trimethylphenyl)borane
CID 140727664
[4-[8-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]naphthalen-1-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 102031859
[4-[28-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5,5,21,21-tetramethyl-12-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]phenyl]-bis(2,4,6-trimethylphenyl)borane;[28-bis(2,4,6-trimethylphenyl)boranyl-5,5,21,21-tetramethyl-12-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-bis(2,4,6-trimethylphenyl)borane;5,5,30,30-tetraethyl-14,21,39,46-tetrakis(4-methylphenyl)pentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4(31),6(29),7,9,11,13,15,17,19,21,23,25,27,32,34,36,38,40,42,44,46,48(52),49,53-hexacosaene;5,5,30,30-tetramethyl-14,21,39,46-tetraphenylpentadecacyclo[35.13.2.29,12.02,33.04,31.06,29.08,27.010,26.011,23.013,22.015,20.034,51.038,47.040,45.048,52]tetrapentaconta-1(51),2,4(31),6(29),7,9,11,13,15,17,19,21,23,25,27,32,34,36,38,40,42,44,46,48(52),49,53-hexacosaene
CID 159880214
[10-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]boranylanthracen-9-yl]-bis[10-bis(2,4,6-trimethylphenyl)boranylanthracen-9-yl]borane
CID 102241957
ethane;(8-methyl-6-phenylpyren-1-yl)-bis(2,4,6-trimethylphenyl)borane
CID 143594205
5,14-dimethyl-8,8-diphenyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 176637820

Frequently Asked Questions

What is the IUPAC name of [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane?
The IUPAC name of [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane (CID 140727613) is [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane.
What is the SMILES notation for [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane?
The canonical SMILES for [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane is Cc1cc(C)c(B(c2ccc3c(c2)[Si](C)(C)c2cccc4c(B(c5c(C)cc(C)cc5C)c5c(C)cc(C)cc5C)ccc-3c24)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane?
The InChIKey is NYJWHOHGTAVJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58B2Si/c1-31-22-35(5)51(36(6)23-31)55(52-37(7)24-32(2)25-38(52)8)43-18-19-44-45-20-21-47(46-16-15-17-48(50(45)46)57(13,14)49(44)30-43)56(53-39(9)26-33(3)27-40(53)10)54-41(11)28-34(4)29-42(54)12/h15-30H,1-14H3.
What are the key properties of [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane?
[5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane has a molecular weight of 756.77 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bis(2,4,6-trimethylphenyl)boranyl-8,8-dimethyl-8-silatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-14-yl]-bis(2,4,6-trimethylphenyl)borane is sourced from PubChem (CID 140727613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).