[1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-yl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

C54H37N7OPt-2 — CID 165167568

About [1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-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-[4-(dimethylamino)-5-pyrimidin-2-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 165167568) has the molecular formula C54H37N7OPt-2 and a molecular weight of 995.02 g/mol. Its IUPAC name is [1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-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-[4-(dimethylamino)-5-pyrimidin-2-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: 165167568
• Molecular Formula: C54H37N7OPt-2
• Molecular Weight: 995.02 g/mol
• Exact Mass: 994.27
• IUPAC Name: [1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-yl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• SMILES: CN(C)c1cc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3ccccc32)ncc1-c1ncccn1
• InChI: InChI=1S/C54H37N7O.Pt/c1-58(2)50-34-52(57-35-46(50)54-55-30-15-31-56-54)61-47-25-10-9-22-44(47)45-29-28-41(33-51(45)61)62-40-21-13-20-39(32-40)59-36-60(49-27-12-11-26-48(49)59)53-42(37-16-5-3-6-17-37)23-14-24-43(53)38-18-7-4-8-19-38;/h3-31,34-35H,1-2H3;/q-2
• InChIKey: OYNKQHPITQEFEK-UHFFFAOYSA-N
• XLogP: 12.24
• TPSA: 65.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.02
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[4-(dimethylamino)-5-pyrimidin-2-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-[4-(dimethylamino)-5-pyrimidin-2-yl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (CID 165167568) is [1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-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-[4-(dimethylamino)-5-pyrimidin-2-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-[4-(dimethylamino)-5-pyrimidin-2-yl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is CN(C)c1cc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3ccccc32)ncc1-c1ncccn1.

What is the InChIKey of [1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-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 OYNKQHPITQEFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N7O.Pt/c1-58(2)50-34-52(57-35-46(50)54-55-30-15-31-56-54)61-47-25-10-9-22-44(47)45-29-28-41(33-51(45)61)62-40-21-13-20-39(32-40)59-36-60(49-27-12-11-26-48(49)59)53-42(37-16-5-3-6-17-37)23-14-24-43(53)38-18-7-4-8-19-38;/h3-31,34-35H,1-2H3;/q-2;.

What are the key properties of [1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-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-[4-(dimethylamino)-5-pyrimidin-2-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 995.02 g/mol, XLogP of 12.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-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 165167568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).