[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum

C70H60BN5OPt-2 — CID 177090474

IUPAC[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3ccc(C(C)(C)C)cc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cc(C([2H])([2H])[2H])cc(N5B(c6ccccc6)N(c6ccccc6)c6ccc[c-]c65)n4)c(-c4ccccc4C([2H])([2H])C(C)C)cc3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C70H60BN5O.Pt/c1-48(2)41-53-25-17-18-30-58(53)59-40-39-57(46-66(59)77-68-45-50(4)44-67(72-68)76-65-34-22-21-33-64(65)75(56-28-15-10-16-29-56)71(76)55-26-13-9-14-27-55)73-47-74(63-32-20-19-31-62(63)73)69-60(51-23-11-8-12-24-51)42-49(3)43-61(69)52-35-37-54(38-36-52)70(5,6)7;/h8-33,35-40,42-45,48H,41H2,1-7H3;/q-2;/i3D3,4D3,8D,11D,12D,23D,24D,41D2;
InChIKeyTZBADGWBFNZHND-CUBWWVJXSA-N
MW1206.25 g/mol
LogP17.09
Rot. Bonds14

About [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum

[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (PubChem CID 177090474) has the molecular formula C70H60BN5OPt-2 and a molecular weight of 1206.25 g/mol. Its IUPAC name is [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.

Molecular Properties

Compound Name[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
PubChem CID177090474
Molecular FormulaC70H60BN5OPt-2
Molecular Weight1206.25 g/mol
Exact Mass1205.54
IUPAC Name[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
SMILES[2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3ccc(C(C)(C)C)cc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cc(C([2H])([2H])[2H])cc(N5B(c6ccccc6)N(c6ccccc6)c6ccc[c-]c65)n4)c(-c4ccccc4C([2H])([2H])C(C)C)cc3)c3ccccc32)c([2H])c1[2H]
InChIInChI=1S/C70H60BN5O.Pt/c1-48(2)41-53-25-17-18-30-58(53)59-40-39-57(46-66(59)77-68-45-50(4)44-67(72-68)76-65-34-22-21-33-64(65)75(56-28-15-10-16-29-56)71(76)55-26-13-9-14-27-55)73-47-74(63-32-20-19-31-62(63)73)69-60(51-23-11-8-12-24-51)42-49(3)43-61(69)52-35-37-54(38-36-52)70(5,6)7;/h8-33,35-40,42-45,48H,41H2,1-7H3;/q-2;/i3D3,4D3,8D,11D,12D,23D,24D,41D2;
InChIKeyTZBADGWBFNZHND-CUBWWVJXSA-N
XLogP17.09
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001206.25
LogP ≤ 517.09
H-Bond Donors ≤ 50
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 [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum with MolForge

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Related Compounds

[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
CID 177090475
[1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-[1-(2,3,4,5,6-pentadeuteriophenyl)-2-phenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl]-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 177090087
[1-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]-3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum
CID 177090100
[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]-4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum
CID 177089917
[4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 177089972
[1-[4-tert-butyl-2-(3-tert-butyl-5-phenylphenyl)-6-phenylphenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
CID 177090360
CID 177089991
CID 177089991
[1-[2-phenyl-6-(4-phenylphenyl)-4-(trideuteriomethyl)phenyl]-3-[3-[[3,4,5-trideuterio-6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
CID 177089933
[1-[2-(4-tert-butylphenyl)-6-phenyl-4-(trideuteriomethyl)phenyl]-3-[3-[[6-(3,4,5,6-tetradeuterio-9-phenyl-8,10-diaza-9-boratetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,11,13-hexaen-10-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
CID 177090374
CID 177090233
CID 177090233
[1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2,3,4,5-tetradeuterio-6-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum
CID 177090053
[1-[2-(3-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[3-(6,8,15-triaza-27-boraheptacyclo[13.10.2.02,7.08,27.09,14.016,21.022,26]heptacosa-1(25),2(7),3,5,9,11,13,16,18,20,22(26),23-dodecaen-5-yloxy)phenyl]benzimidazol-2-ylidene]platinum
CID 177090180

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?
The IUPAC name of [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (CID 177090474) is [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.
What is the SMILES notation for [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?
The canonical SMILES for [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(-c2cc(C([2H])([2H])[2H])cc(-c3ccc(C(C)(C)C)cc3)c2-n2c(=[Pt])n(-c3[c-]c(Oc4cc(C([2H])([2H])[2H])cc(N5B(c6ccccc6)N(c6ccccc6)c6ccc[c-]c65)n4)c(-c4ccccc4C([2H])([2H])C(C)C)cc3)c3ccccc32)c([2H])c1[2H].
What is the InChIKey of [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?
The InChIKey is TZBADGWBFNZHND-CUBWWVJXSA-N. The full InChI is InChI=1S/C70H60BN5O.Pt/c1-48(2)41-53-25-17-18-30-58(53)59-40-39-57(46-66(59)77-68-45-50(4)44-67(72-68)76-65-34-22-21-33-64(65)75(56-28-15-10-16-29-56)71(76)55-26-13-9-14-27-55)73-47-74(63-32-20-19-31-62(63)73)69-60(51-23-11-8-12-24-51)42-49(3)43-61(69)52-35-37-54(38-36-52)70(5,6)7;/h8-33,35-40,42-45,48H,41H2,1-7H3;/q-2;/i3D3,4D3,8D,11D,12D,23D,24D,41D2;.
What are the key properties of [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?
[1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum has a molecular weight of 1206.25 g/mol, XLogP of 17.09, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)phenyl]-3-[4-[2-(1,1-dideuterio-2-methylpropyl)phenyl]-3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-4-(trideuteriomethyl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).