[1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum

C47H38BN3OPt-2 — CID 162500062

IUPAC[1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
SMILESCn1c(=[Pt])n(-c2[c-]c(B(c3[c-]c(Oc4cc(C(C)(C)C)ccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21
InChIInChI=1S/C47H38BN3O.Pt/c1-47(2,3)36-28-29-49-45(30-36)52-40-23-14-21-38(32-40)48(37-20-13-22-39(31-37)51-33-50(4)43-26-11-12-27-44(43)51)46-41(34-16-7-5-8-17-34)24-15-25-42(46)35-18-9-6-10-19-35;/h5-30H,1-4H3;/q-2;
InChIKeyCUUWSIZVZZFYBC-UHFFFAOYSA-N
MW866.73 g/mol
LogP8.98
Rot. Bonds8

About [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum

[1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum (PubChem CID 162500062) has the molecular formula C47H38BN3OPt-2 and a molecular weight of 866.73 g/mol. Its IUPAC name is [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum.

Molecular Properties

Compound Name[1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
PubChem CID162500062
Molecular FormulaC47H38BN3OPt-2
Molecular Weight866.73 g/mol
Exact Mass866.28
IUPAC Name[1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
SMILESCn1c(=[Pt])n(-c2[c-]c(B(c3[c-]c(Oc4cc(C(C)(C)C)ccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21
InChIInChI=1S/C47H38BN3O.Pt/c1-47(2,3)36-28-29-49-45(30-36)52-40-23-14-21-38(32-40)48(37-20-13-22-39(31-37)51-33-50(4)43-26-11-12-27-44(43)51)46-41(34-16-7-5-8-17-34)24-15-25-42(46)35-18-9-6-10-19-35;/h5-30H,1-4H3;/q-2;
InChIKeyCUUWSIZVZZFYBC-UHFFFAOYSA-N
XLogP8.98
TPSA31.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.73
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum with MolForge

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Related Compounds

[1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
CID 162500097
[1-[3-[[5-(4-tert-butyl-2-pyridinyl)-4,6-dihydrophenanthridin-4-id-3-yl]oxy]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
CID 169030748
CID 168796850
CID 168796850
[1-[3-[[5-(4-tert-butyl-2-pyridinyl)-8-phenyl-4,6-dihydrophenanthridin-4-id-3-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 169030746
[1-[3-[3-[(4-tert-butyl-2-pyridinyl)oxy]-N-(2,6-diphenylphenyl)anilino]phenyl]-3-methylbenzimidazol-2-ylidene]platinum
CID 162500194
[1-(3-tert-butylphenyl)-3-[3-[[9-(4-tert-butyl-2-pyridinyl)-3-phenyl-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 168799894
[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[1-(4-tert-butyl-2-pyridinyl)-2,3,4,8-tetrahydroquinolin-8-id-7-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 169066476
[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[1-(4-tert-butyl-2-pyridinyl)-5-phenyl-2,3,4,8-tetrahydroquinolin-8-id-7-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 169066427
CID 168796798
CID 168796798
[1-[3-[[3-(4-tert-butyl-2-pyridinyl)-1a,2,4,7b-tetrahydro-1H-cyclopropa[c]quinolin-4-id-5-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 169030709
[1-[3-[10-(4-tert-butyl-2-pyridinyl)spiro[4H-acridin-4-ide-9,8'-5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene]-3-yl]oxybenzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 168796768
[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[2',7'-ditert-butyl-10-(4-tert-butyl-2-pyridinyl)-10'-phenylspiro[4H-acridin-4-ide-9,9'-acridine]-3-yl]oxybenzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 168796710

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?
The IUPAC name of [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum (CID 162500062) is [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum.
What is the SMILES notation for [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?
The canonical SMILES for [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum is Cn1c(=[Pt])n(-c2[c-]c(B(c3[c-]c(Oc4cc(C(C)(C)C)ccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21.
What is the InChIKey of [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?
The InChIKey is CUUWSIZVZZFYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38BN3O.Pt/c1-47(2,3)36-28-29-49-45(30-36)52-40-23-14-21-38(32-40)48(37-20-13-22-39(31-37)51-33-50(4)43-26-11-12-27-44(43)51)46-41(34-16-7-5-8-17-34)24-15-25-42(46)35-18-9-6-10-19-35;/h5-30H,1-4H3;/q-2;.
What are the key properties of [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?
[1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum has a molecular weight of 866.73 g/mol, XLogP of 8.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[3-[(4-tert-butyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-(2,6-diphenylphenyl)boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum is sourced from PubChem (CID 162500062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).