[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum

C49H36BN3Pt — CID 162500130

IUPAC[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum
SMILESCc1ccc(-n2c(=[Pt])n(-c3cccc(B(c4cccc(-c5ccccn5)c4)c4c(-c5ccccc5)cccc4-c4ccccc4)c3)c3ccccc32)cc1
InChIInChI=1S/C49H36BN3.Pt/c1-36-28-30-42(31-29-36)52-35-53(48-27-9-8-26-47(48)52)43-22-13-21-41(34-43)50(40-20-12-19-39(33-40)46-25-10-11-32-51-46)49-44(37-15-4-2-5-16-37)23-14-24-45(49)38-17-6-3-7-18-38;/h2-34H,1H3;
InChIKeyIRJYHRLNKUXRNC-UHFFFAOYSA-N
MW872.74 g/mol
LogP9.72
Rot. Bonds8

About [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum

[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum (PubChem CID 162500130) has the molecular formula C49H36BN3Pt and a molecular weight of 872.74 g/mol. Its IUPAC name is [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum.

Molecular Properties

Compound Name[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum
PubChem CID162500130
Molecular FormulaC49H36BN3Pt
Molecular Weight872.74 g/mol
Exact Mass872.27
IUPAC Name[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum
SMILESCc1ccc(-n2c(=[Pt])n(-c3cccc(B(c4cccc(-c5ccccn5)c4)c4c(-c5ccccc5)cccc4-c4ccccc4)c3)c3ccccc32)cc1
InChIInChI=1S/C49H36BN3.Pt/c1-36-28-30-42(31-29-36)52-35-53(48-27-9-8-26-47(48)52)43-22-13-21-41(34-43)50(40-20-12-19-39(33-40)46-25-10-11-32-51-46)49-44(37-15-4-2-5-16-37)23-14-24-45(49)38-17-6-3-7-18-38;/h2-34H,1H3;
InChIKeyIRJYHRLNKUXRNC-UHFFFAOYSA-N
XLogP9.72
TPSA22.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.74
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum
CID 162500071
4-phenyl-6-(3-pyridin-2-ylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 164845252
9-phenyl-3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 153423283
[1-[3-[N-(2,6-diphenylphenyl)-3-(4-methyl-2-pyridinyl)anilino]phenyl]-3-methylbenzimidazol-2-ylidene]platinum
CID 162500086
9-phenyl-2-pyridin-2-yl-6-[3-[2-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 140814524
9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole
CID 71277989
9-phenyl-3-(3-phenylphenyl)-5-(3-pyridin-2-ylphenyl)carbazole
CID 140814567
2-[3-(2-phenylphenyl)phenyl]pyridine
CID 59403973
3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-2-ylphenyl)carbazole
CID 118967167
9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole;ethane
CID 144541414
9-phenyl-3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)carbazole
CID 67952723
3,6-di(carbazol-9-yl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-pyridin-2-ylphenyl]carbazole
CID 138578581

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum?
The IUPAC name of [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum (CID 162500130) is [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum.
What is the SMILES notation for [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum?
The canonical SMILES for [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum is Cc1ccc(-n2c(=[Pt])n(-c3cccc(B(c4cccc(-c5ccccn5)c4)c4c(-c5ccccc5)cccc4-c4ccccc4)c3)c3ccccc32)cc1.
What is the InChIKey of [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum?
The InChIKey is IRJYHRLNKUXRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36BN3.Pt/c1-36-28-30-42(31-29-36)52-35-53(48-27-9-8-26-47(48)52)43-22-13-21-41(34-43)50(40-20-12-19-39(33-40)46-25-10-11-32-51-46)49-44(37-15-4-2-5-16-37)23-14-24-45(49)38-17-6-3-7-18-38;/h2-34H,1H3;.
What are the key properties of [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum?
[1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum has a molecular weight of 872.74 g/mol, XLogP of 9.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]-3-(4-methylphenyl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 162500130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).