CID 168800186

C54H42BO2Si2 — CID 168800186

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3c([2H])c(O[B]O)c([2H])c([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4)c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C54H42BO2Si2/c56-55-57-46-39-53(58(47-27-11-3-12-28-47,48-29-13-4-14-30-48)51-35-19-25-44(37-51)42-21-7-1-8-22-42)41-54(40-46)59(49-31-15-5-16-32-49,50-33-17-6-18-34-50)52-36-20-26-45(38-52)43-23-9-2-10-24-43/h1-41,56H/i1D,2D,7D,8D,9D,10D,21D,22D,23D,24D,39D,40D,41D
InChIKeyBJMZUZXTWVUUPX-NVMHYSPFSA-N
MW802.99 g/mol
LogP6.68
Rot. Bonds12

About CID 168800186

CID 168800186 (PubChem CID 168800186) has the molecular formula C54H42BO2Si2 and a molecular weight of 802.99 g/mol.

Molecular Properties

Compound NameCID 168800186
PubChem CID168800186
Molecular FormulaC54H42BO2Si2
Molecular Weight802.99 g/mol
Exact Mass802.36
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3c([2H])c(O[B]O)c([2H])c([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4)c3[2H])c2)c([2H])c1[2H]
InChIInChI=1S/C54H42BO2Si2/c56-55-57-46-39-53(58(47-27-11-3-12-28-47,48-29-13-4-14-30-48)51-35-19-25-44(37-51)42-21-7-1-8-22-42)41-54(40-46)59(49-31-15-5-16-32-49,50-33-17-6-18-34-50)52-36-20-26-45(38-52)43-23-9-2-10-24-43/h1-41,56H/i1D,2D,7D,8D,9D,10D,21D,22D,23D,24D,39D,40D,41D
InChIKeyBJMZUZXTWVUUPX-NVMHYSPFSA-N
XLogP6.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.99
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 168800186 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[2,4,6-trideuterio-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]phenyl]silane
CID 169031735
(3-bromo-2,4,5,6-tetradeuteriophenyl)-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane
CID 164843260
[3-bromo-2,4,6-trideuterio-5-[diphenyl-(3-phenylphenyl)silyl]phenyl]-diphenyl-(3-phenylphenyl)silane
CID 168800170
[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 164756518
triphenyl-[2,4,6-trideuterio-3-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]silane
CID 170660160
[3-[4-carbazol-9-yl-6-(3,6-ditert-butylcarbazol-9-yl)-1,3,5-triazin-2-yl]-2,4,6-trideuterio-5-[[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilyl]phenyl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane
CID 169031797
[9-[9-(2,3,4,5,6-pentadeuteriophenyl)carbazol-3-yl]carbazol-2-yl]-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenylsilane
CID 164756587
[3-[4,6-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-1,3,5-triazin-2-yl]phenyl]-bis(2,3,4,5,6-pentadeuteriophenyl)-phenylsilane
CID 164843272
1-(3-bromophenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 88865397
triphenyl-[3-[4-phenyl-6-(3-triphenylsilylphenyl)-1,3,5-triazin-2-yl]phenyl]silane
CID 155622091
[3-[diphenyl-(3-phenylphenyl)silyl]-5-methylphenyl]-diphenyl-(3-phenylphenyl)silane
CID 170660172
[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-diphenyl-[9-[2,3,4,6-tetradeuterio-5-(6-phenylbenzo[c][1,2]benzazaborinin-5-yl)phenyl]carbazol-2-yl]silane
CID 168848132

Frequently Asked Questions

What is the IUPAC name of CID 168800186?
The IUPAC name of CID 168800186 (CID 168800186) is not available.
What is the SMILES notation for CID 168800186?
The canonical SMILES for CID 168800186 is [2H]c1c([2H])c([2H])c(-c2cccc([Si](c3ccccc3)(c3ccccc3)c3c([2H])c(O[B]O)c([2H])c([Si](c4ccccc4)(c4ccccc4)c4cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c4)c3[2H])c2)c([2H])c1[2H].
What is the InChIKey of CID 168800186?
The InChIKey is BJMZUZXTWVUUPX-NVMHYSPFSA-N. The full InChI is InChI=1S/C54H42BO2Si2/c56-55-57-46-39-53(58(47-27-11-3-12-28-47,48-29-13-4-14-30-48)51-35-19-25-44(37-51)42-21-7-1-8-22-42)41-54(40-46)59(49-31-15-5-16-32-49,50-33-17-6-18-34-50)52-36-20-26-45(38-52)43-23-9-2-10-24-43/h1-41,56H/i1D,2D,7D,8D,9D,10D,21D,22D,23D,24D,39D,40D,41D.
What are the key properties of CID 168800186?
CID 168800186 has a molecular weight of 802.99 g/mol, XLogP of 6.68, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168800186 is sourced from PubChem (CID 168800186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).