1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum

C65H46N6OPt-2 — CID 154594747

IUPAC1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2cccc(-c3c(-n4c5ccccc5c5ccccc54)ccc4c5ccccc5n(-c5ccccc5)c34)c21.[Pt]
InChIInChI=1S/C65H46N6O.Pt/c1-65(2,3)42-36-37-66-61(38-42)71-57-30-15-10-24-49(57)51-33-32-46(40-60(51)71)72-45-21-16-20-44(39-45)68-41-67(4)63-53(26-17-31-59(63)68)62-58(70-55-28-13-8-22-47(55)48-23-9-14-29-56(48)70)35-34-52-50-25-11-12-27-54(50)69(64(52)62)43-18-6-5-7-19-43;/h5-38H,1-4H3;/q-2;/i4D3;
InChIKeyPQKQKKWENZVIEP-NXIGQQGZSA-N
MW1125.22 g/mol
LogP15.30
Rot. Bonds8

About 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum

1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum (PubChem CID 154594747) has the molecular formula C65H46N6OPt-2 and a molecular weight of 1125.22 g/mol. Its IUPAC name is 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum.

Molecular Properties

Compound Name1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum
PubChem CID154594747
Molecular FormulaC65H46N6OPt-2
Molecular Weight1125.22 g/mol
Exact Mass1124.36
IUPAC Name1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum
SMILES[2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2cccc(-c3c(-n4c5ccccc5c5ccccc54)ccc4c5ccccc5n(-c5ccccc5)c34)c21.[Pt]
InChIInChI=1S/C65H46N6O.Pt/c1-65(2,3)42-36-37-66-61(38-42)71-57-30-15-10-24-49(57)51-33-32-46(40-60(51)71)72-45-21-16-20-44(39-45)68-41-67(4)63-53(26-17-31-59(63)68)62-58(70-55-28-13-8-22-47(55)48-23-9-14-29-56(48)70)35-34-52-50-25-11-12-27-54(50)69(64(52)62)43-18-6-5-7-19-43;/h5-38H,1-4H3;/q-2;/i4D3;
InChIKeyPQKQKKWENZVIEP-NXIGQQGZSA-N
XLogP15.30
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.22
LogP ≤ 515.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum?
The IUPAC name of 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum (CID 154594747) is 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum.
What is the SMILES notation for 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum?
The canonical SMILES for 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum is [2H]C([2H])([2H])[n+]1[c-]n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2cccc(-c3c(-n4c5ccccc5c5ccccc54)ccc4c5ccccc5n(-c5ccccc5)c34)c21.[Pt].
What is the InChIKey of 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum?
The InChIKey is PQKQKKWENZVIEP-NXIGQQGZSA-N. The full InChI is InChI=1S/C65H46N6O.Pt/c1-65(2,3)42-36-37-66-61(38-42)71-57-30-15-10-24-49(57)51-33-32-46(40-60(51)71)72-45-21-16-20-44(39-45)68-41-67(4)63-53(26-17-31-59(63)68)62-58(70-55-28-13-8-22-47(55)48-23-9-14-29-56(48)70)35-34-52-50-25-11-12-27-54(50)69(64(52)62)43-18-6-5-7-19-43;/h5-38H,1-4H3;/q-2;/i4D3;.
What are the key properties of 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum?
1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum has a molecular weight of 1125.22 g/mol, XLogP of 15.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-4-yl]-2-carbazol-9-yl-9-phenylcarbazole;platinum is sourced from PubChem (CID 154594747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).