[1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

C56H42N6OPt — CID 165167796

About [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

[1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (PubChem CID 165167796) has the molecular formula C56H42N6OPt and a molecular weight of 1010.07 g/mol. Its IUPAC name is [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• PubChem CID: 165167796
• Molecular Formula: C56H42N6OPt
• Molecular Weight: 1010.07 g/mol
• Exact Mass: 1009.31
• IUPAC Name: [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• SMILES: CC(C)(C)c1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)ncc1-c1cncnc1
• InChI: InChI=1S/C56H42N6O.Pt/c1-56(2,3)49-32-54(59-35-48(49)40-33-57-36-58-34-40)62-50-25-11-10-22-46(50)47-29-28-43(31-53(47)62)63-42-21-14-20-41(30-42)60-37-61(52-27-13-12-26-51(52)60)55-44(38-16-6-4-7-17-38)23-15-24-45(55)39-18-8-5-9-19-39;/h4-36H,1-3H3
• InChIKey: GXEJOHZXPTUDMP-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 62.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.07
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (CID 165167796) is [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is CC(C)(C)c1cc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)ncc1-c1cncnc1.

What is the InChIKey of [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The InChIKey is GXEJOHZXPTUDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N6O.Pt/c1-56(2,3)49-32-54(59-35-48(49)40-33-57-36-58-34-40)62-50-25-11-10-22-46(50)47-29-28-43(31-53(47)62)63-42-21-14-20-41(30-42)60-37-61(52-27-13-12-26-51(52)60)55-44(38-16-6-4-7-17-38)23-15-24-45(55)39-18-8-5-9-19-39;/h4-36H,1-3H3;.

What are the key properties of [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

[1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum has a molecular weight of 1010.07 g/mol, XLogP of 13.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[9-(4-tert-butyl-5-pyrimidin-5-yl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 165167796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).