[1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum

C43H36N4OPt-2 — CID 176871155

About [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum

[1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 176871155) has the molecular formula C43H36N4OPt-2 and a molecular weight of 820.87 g/mol. Its IUPAC name is [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 176871155
• Molecular Formula: C43H36N4OPt-2
• Molecular Weight: 820.87 g/mol
• Exact Mass: 820.26
• IUPAC Name: [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(C(C)C)cccc6C(C)C)c6ccccc65)cc(C)c4)ccc3c3ccccc32)c1
• InChI: InChI=1S/C43H36N4O.Pt/c1-28(2)34-14-12-15-35(29(3)4)43(34)46-27-45(39-17-8-9-18-40(39)46)31-23-30(5)24-33(25-31)48-32-20-21-37-36-13-6-7-16-38(36)47(41(37)26-32)42-19-10-11-22-44-42;/h6-24,28-29H,1-5H3;/q-2;/i10D
• InChIKey: SQIZQWPCGFCTHX-GIZWGYPNSA-N
• XLogP: 10.94
• TPSA: 36.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.87
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum (CID 176871155) is [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum is [2H]c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(C(C)C)cccc6C(C)C)c6ccccc65)cc(C)c4)ccc3c3ccccc32)c1.

What is the InChIKey of [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is SQIZQWPCGFCTHX-GIZWGYPNSA-N. The full InChI is InChI=1S/C43H36N4O.Pt/c1-28(2)34-14-12-15-35(29(3)4)43(34)46-27-45(39-17-8-9-18-40(39)46)31-23-30(5)24-33(25-31)48-32-20-21-37-36-13-6-7-16-38(36)47(41(37)26-32)42-19-10-11-22-44-42;/h6-24,28-29H,1-5H3;/q-2;/i10D;.

What are the key properties of [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum?

[1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 820.87 g/mol, XLogP of 10.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[9-(4-deuterio-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-5-methylbenzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 176871155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).