[1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

C56H34N4OPtS-2 — CID 165167612

About [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

[1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (PubChem CID 165167612) has the molecular formula C56H34N4OPtS-2 and a molecular weight of 1006.06 g/mol. Its IUPAC name is [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• PubChem CID: 165167612
• Molecular Formula: C56H34N4OPtS-2
• Molecular Weight: 1006.06 g/mol
• Exact Mass: 1005.21
• IUPAC Name: [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• SMILES: [Pt]=c1n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccc(-c4cccc5ccsc45)cn3)ccc2)c2ccccc2n1-c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C56H34N4OS.Pt/c1-3-14-38(15-4-1)45-22-13-23-46(39-16-5-2-6-17-39)55(45)59-37-58(51-26-9-10-27-52(51)59)42-19-12-20-43(34-42)61-44-29-30-49-48-21-7-8-25-50(48)60(53(49)35-44)54-31-28-41(36-57-54)47-24-11-18-40-32-33-62-56(40)47;/h1-33,36H;/q-2
• InChIKey: GAFHAWWGBSHVMY-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 36.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.06
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (CID 165167612) is [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is [Pt]=c1n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccc(-c4cccc5ccsc45)cn3)ccc2)c2ccccc2n1-c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The InChIKey is GAFHAWWGBSHVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4OS.Pt/c1-3-14-38(15-4-1)45-22-13-23-46(39-16-5-2-6-17-39)55(45)59-37-58(51-26-9-10-27-52(51)59)42-19-12-20-43(34-42)61-44-29-30-49-48-21-7-8-25-50(48)60(53(49)35-44)54-31-28-41(36-57-54)47-24-11-18-40-32-33-62-56(40)47;/h1-33,36H;/q-2;.

What are the key properties of [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

[1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum has a molecular weight of 1006.06 g/mol, XLogP of 14.60, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[9-[5-(1-benzothiophen-7-yl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 165167612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).