[1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-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)-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)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090228) has the molecular formula C62H54BN5OPt and a molecular weight of 1091.04 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)-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)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
PubChem CID	177090228
Molecular Formula	C62H54BN5OPt
Molecular Weight	1091.04 g/mol
Exact Mass	1090.41
IUPAC Name	[1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum
SMILES	CC(C)(C)c1cccc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2-n2c(=[Pt])n(-c3cccc(Oc4cccc(N5B(c6ccccc6)N(c6ccccc6)c6ccccc65)n4)c3)c3ccccc32)c1
InChI	InChI=1S/C62H54BN5O.Pt/c1-61(2,3)46-26-20-25-45(39-46)53-41-47(62(4,5)6)40-52(44-23-10-7-11-24-44)60(53)66-43-65(54-33-16-17-34-55(54)66)50-31-21-32-51(42-50)69-59-38-22-37-58(64-59)68-57-36-19-18-35-56(57)67(49-29-14-9-15-30-49)63(68)48-27-12-8-13-28-48;/h7-42H,1-6H3;
InChIKey	BLSHPLLOTYPVGZ-UHFFFAOYSA-N
XLogP	15.30
TPSA	38.46 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.04
LogP ≤ 5	15.30
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)-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)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum (CID 177090228) is [1-[4-tert-butyl-2-(3-tert-butylphenyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-1,3,2-benzodiazaborol-3-yl)-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)-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)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is CC(C)(C)c1cccc(-c2cc(C(C)(C)C)cc(-c3ccccc3)c2-n2c(=[Pt])n(-c3cccc(Oc4cccc(N5B(c6ccccc6)N(c6ccccc6)c6ccccc65)n4)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)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is BLSHPLLOTYPVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H54BN5O.Pt/c1-61(2,3)46-26-20-25-45(39-46)53-41-47(62(4,5)6)40-52(44-23-10-7-11-24-44)60(53)66-43-65(54-33-16-17-34-55(54)66)50-31-21-32-51(42-50)69-59-38-22-37-58(64-59)68-57-36-19-18-35-56(57)67(49-29-14-9-15-30-49)63(68)48-27-12-8-13-28-48;/h7-42H,1-6H3;.

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)-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)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1091.04 g/mol, XLogP of 15.30, 9 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)-2-pyridinyl]oxy]phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).