2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum

C104H110N4OPt-2 — CID 154594877

About 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum

2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum (PubChem CID 154594877) has the molecular formula C104H110N4OPt-2 and a molecular weight of 1627.13 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
• PubChem CID: 154594877
• Molecular Formula: C104H110N4OPt-2
• Molecular Weight: 1627.13 g/mol
• Exact Mass: 1625.83
• IUPAC Name: 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
• SMILES: CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cccc(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3-[n+]3[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5ccccn5)ccc4)c4ccccc43)c2)cc(C(C)(C)C)c1.[Pt]
• InChI: InChI=1S/C104H110N4O.Pt/c1-97(2,3)76-51-70(52-77(59-76)98(4,5)6)66-45-67(71-53-78(99(7,8)9)60-79(54-71)100(10,11)12)48-74(47-66)87-36-32-37-88(75-49-68(72-55-80(101(13,14)15)61-81(56-72)102(16,17)18)46-69(50-75)73-57-82(103(19,20)21)62-83(58-73)104(22,23)24)96(87)107-65-106(92-39-27-28-40-93(92)107)84-33-31-34-85(63-84)109-86-42-43-90-89-35-25-26-38-91(89)108(94(90)64-86)95-41-29-30-44-105-95;/h25-62H,1-24H3;/q-2
• InChIKey: PRTZMNSDSBYEEQ-UHFFFAOYSA-N
• XLogP: 27.97
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1627.13
LogP ≤ 5	27.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum (CID 154594877) is 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum is CC(C)(C)c1cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3cccc(-c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c4)c3-[n+]3[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5ccccn5)ccc4)c4ccccc43)c2)cc(C(C)(C)C)c1.[Pt].

What is the InChIKey of 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

The InChIKey is PRTZMNSDSBYEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H110N4O.Pt/c1-97(2,3)76-51-70(52-77(59-76)98(4,5)6)66-45-67(71-53-78(99(7,8)9)60-79(54-71)100(10,11)12)48-74(47-66)87-36-32-37-88(75-49-68(72-55-80(101(13,14)15)61-81(56-72)102(16,17)18)46-69(50-75)73-57-82(103(19,20)21)62-83(58-73)104(22,23)24)96(87)107-65-106(92-39-27-28-40-93(92)107)84-33-31-34-85(63-84)109-86-42-43-90-89-35-25-26-38-91(89)108(94(90)64-86)95-41-29-30-44-105-95;/h25-62H,1-24H3;/q-2;.

What are the key properties of 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum?

2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum has a molecular weight of 1627.13 g/mol, XLogP of 27.97, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 154594877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).