[2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol

C54H43B2N2O2PtS2- — CID 162499221

IUPAC[2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Pt]=C1N(c2[c-]cccc2)B(c2ccc(-c3cccc4c3sc3ccccc34)cc2)B(c2ccc(-c3cccc4c3sc3ccccc34)cc2)N1c1ccccc1
InChIInChI=1S/C49H31B2N2S2.C5H12O2.Pt/c1-3-13-38(14-4-1)52-33-53(39-15-5-2-6-16-39)51(37-31-27-35(28-32-37)41-20-12-22-45-43-18-8-10-24-47(43)55-49(41)45)50(52)36-29-25-34(26-30-36)40-19-11-21-44-42-17-7-9-23-46(42)54-48(40)44;1-4(6)3-5(2)7;/h1-15,17-32H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyUGQTVOUAFOXUME-UHFFFAOYSA-N
MW1032.79 g/mol
LogP11.53
Rot. Bonds8

About [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol

[2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol (PubChem CID 162499221) has the molecular formula C54H43B2N2O2PtS2- and a molecular weight of 1032.79 g/mol. Its IUPAC name is [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol.

Molecular Properties

Compound Name[2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol
PubChem CID162499221
Molecular FormulaC54H43B2N2O2PtS2-
Molecular Weight1032.79 g/mol
Exact Mass1032.26
IUPAC Name[2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol
SMILESCC(O)CC(C)O.[Pt]=C1N(c2[c-]cccc2)B(c2ccc(-c3cccc4c3sc3ccccc34)cc2)B(c2ccc(-c3cccc4c3sc3ccccc34)cc2)N1c1ccccc1
InChIInChI=1S/C49H31B2N2S2.C5H12O2.Pt/c1-3-13-38(14-4-1)52-33-53(39-15-5-2-6-16-39)51(37-31-27-35(28-32-37)41-20-12-22-45-43-18-8-10-24-47(43)55-49(41)45)50(52)36-29-25-34(26-30-36)40-19-11-21-44-42-17-7-9-23-46(42)54-48(40)44;1-4(6)3-5(2)7;/h1-15,17-32H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyUGQTVOUAFOXUME-UHFFFAOYSA-N
XLogP11.53
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.79
LogP ≤ 511.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol with MolForge

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Related Compounds

4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(4-methylphenyl)dibenzothiophene;methylphosphane
CID 142353145
5,10-di(dibenzothiophen-4-yl)-23,26-diphenyl-23,26-diazahexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8(13),9,11,14,16,18,20,22(27)-dodecaene
CID 134428168
4-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397381
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
5-(4-dibenzofuran-4-ylphenyl)-2-dibenzothiophen-4-yl-6-phenylbenzo[c][1,2]benzazaborinine
CID 140842920
4-(4-prop-1-en-2-ylphenyl)dibenzothiophene
CID 142405934
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-(4-methoxyphenyl)dibenzothiophene
CID 138456987
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378

Frequently Asked Questions

What is the IUPAC name of [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol?
The IUPAC name of [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol (CID 162499221) is [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol.
What is the SMILES notation for [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol?
The canonical SMILES for [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol is CC(O)CC(C)O.[Pt]=C1N(c2[c-]cccc2)B(c2ccc(-c3cccc4c3sc3ccccc34)cc2)B(c2ccc(-c3cccc4c3sc3ccccc34)cc2)N1c1ccccc1.
What is the InChIKey of [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol?
The InChIKey is UGQTVOUAFOXUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31B2N2S2.C5H12O2.Pt/c1-3-13-38(14-4-1)52-33-53(39-15-5-2-6-16-39)51(37-31-27-35(28-32-37)41-20-12-22-45-43-18-8-10-24-47(43)55-49(41)45)50(52)36-29-25-34(26-30-36)40-19-11-21-44-42-17-7-9-23-46(42)54-48(40)44;1-4(6)3-5(2)7;/h1-15,17-32H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol?
[2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol has a molecular weight of 1032.79 g/mol, XLogP of 11.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-bis(4-dibenzothiophen-4-ylphenyl)-4-phenyl-1-phenyl-1,4,2,3-diazadiborolidin-5-ylidene]platinum;pentane-2,4-diol is sourced from PubChem (CID 162499221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).