[1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum

About [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum

[1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090294) has the molecular formula C69H60BN5OPt and a molecular weight of 1184.18 g/mol. Its IUPAC name is [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

Compound Name	[1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
PubChem CID	177090294
Molecular Formula	C69H60BN5OPt
Molecular Weight	1184.18 g/mol
Exact Mass	1183.47
IUPAC Name	[1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
SMILES	[2H]C([2H])([2H])c1ccccc1-c1ccc(N2B(c3ccccc3)N(c3ccccc3)c3ccccc32)nc1Oc1cccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3ccccc32)c1
InChI	InChI=1S/C69H60BN5O.Pt/c1-48-25-17-18-36-57(48)58-41-42-65(75-64-40-22-21-39-63(64)74(54-32-15-10-16-33-54)70(75)53-30-13-9-14-31-53)71-67(58)76-56-35-24-34-55(46-56)72-47-73(62-38-20-19-37-61(62)72)66-59(49-26-11-8-12-27-49)44-52(69(5,6)7)45-60(66)50-28-23-29-51(43-50)68(2,3)4;/h8-46H,1-7H3;/i1D3;
InChIKey	CAAQQLCJGHVMIE-NIIDSAIPSA-N
XLogP	17.28
TPSA	38.46 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1184.18
LogP ≤ 5	17.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (CID 177090294) is [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is [2H]C([2H])([2H])c1ccccc1-c1ccc(N2B(c3ccccc3)N(c3ccccc3)c3ccccc32)nc1Oc1cccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3ccccc32)c1.

What is the InChIKey of [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is CAAQQLCJGHVMIE-NIIDSAIPSA-N. The full InChI is InChI=1S/C69H60BN5O.Pt/c1-48-25-17-18-36-57(48)58-41-42-65(75-64-40-22-21-39-63(64)74(54-32-15-10-16-33-54)70(75)53-30-13-9-14-31-53)71-67(58)76-56-35-24-34-55(46-56)72-47-73(62-38-20-19-37-61(62)72)66-59(49-26-11-8-12-27-49)44-52(69(5,6)7)45-60(66)50-28-23-29-51(43-50)68(2,3)4;/h8-46H,1-7H3;/i1D3;.

What are the key properties of [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

[1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1184.18 g/mol, XLogP of 17.28, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-3-[2-(trideuteriomethyl)phenyl]-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).