[1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

C53H48N4OPt — CID 169030595

About [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

[1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (PubChem CID 169030595) has the molecular formula C53H48N4OPt and a molecular weight of 952.07 g/mol. Its IUPAC name is [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• PubChem CID: 169030595
• Molecular Formula: C53H48N4OPt
• Molecular Weight: 952.07 g/mol
• Exact Mass: 951.35
• IUPAC Name: [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• SMILES: CC(C)(C)c1ccnc(N2CC3CCCCC3c3ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C53H48N4O.Pt/c1-53(2,3)40-30-31-54-51(32-40)55-35-39-20-10-11-23-44(39)47-29-28-43(34-50(47)55)58-42-22-14-21-41(33-42)56-36-57(49-27-13-12-26-48(49)56)52-45(37-16-6-4-7-17-37)24-15-25-46(52)38-18-8-5-9-19-38;/h4-9,12-19,21-22,24-34,39,44H,10-11,20,23,35H2,1-3H3
• InChIKey: PVNIYFFSZQHXCD-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 35.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.07
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (CID 169030595) is [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is CC(C)(C)c1ccnc(N2CC3CCCCC3c3ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)c4)cc32)c1.

What is the InChIKey of [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The InChIKey is PVNIYFFSZQHXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N4O.Pt/c1-53(2,3)40-30-31-54-51(32-40)55-35-39-20-10-11-23-44(39)47-29-28-43(34-50(47)55)58-42-22-14-21-41(33-42)56-36-57(49-27-13-12-26-48(49)56)52-45(37-16-6-4-7-17-37)24-15-25-46(52)38-18-8-5-9-19-38;/h4-9,12-19,21-22,24-34,39,44H,10-11,20,23,35H2,1-3H3;.

What are the key properties of [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

[1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum has a molecular weight of 952.07 g/mol, XLogP of 13.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[5-(4-tert-butyl-2-pyridinyl)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-3-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 169030595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).