CID 171460217

C67H41N4OPt-3 — CID 171460217

IUPAC—
SMILESCc1cc(-c2ccccc2)c(N2[CH-]N3c4[c-]c(Oc5[c-]c6c(cc5)c5cccc7c8ccccc8c8ccccc8c8cccnc8n6c75)ccc4-c4ccccc4-c4cccc2c43)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C67H41N4O.Pt/c1-42-37-59(43-17-4-2-5-18-43)64(60(38-42)44-19-6-3-7-20-44)69-41-70-62-39-45(32-34-53(62)49-23-10-12-25-51(49)56-29-15-31-61(69)66(56)70)72-46-33-35-54-57-28-14-27-55-50-24-11-8-21-47(50)48-22-9-13-26-52(48)58-30-16-36-68-67(58)71(65(55)57)63(54)40-46;/h2-38,41H,1H3;/q-3;
InChIKeyIMFXIQSXFUAYFV-UHFFFAOYSA-N
MW1113.17 g/mol
LogP17.75
Rot. Bonds5

About CID 171460217

CID 171460217 (PubChem CID 171460217) has the molecular formula C67H41N4OPt-3 and a molecular weight of 1113.17 g/mol.

Molecular Properties

Compound NameCID 171460217
PubChem CID171460217
Molecular FormulaC67H41N4OPt-3
Molecular Weight1113.17 g/mol
Exact Mass1112.29
IUPAC Name—
SMILESCc1cc(-c2ccccc2)c(N2[CH-]N3c4[c-]c(Oc5[c-]c6c(cc5)c5cccc7c8ccccc8c8ccccc8c8cccnc8n6c75)ccc4-c4ccccc4-c4cccc2c43)c(-c2ccccc2)c1.[Pt]
InChIInChI=1S/C67H41N4O.Pt/c1-42-37-59(43-17-4-2-5-18-43)64(60(38-42)44-19-6-3-7-20-44)69-41-70-62-39-45(32-34-53(62)49-23-10-12-25-51(49)56-29-15-31-61(69)66(56)70)72-46-33-35-54-57-28-14-27-55-50-24-11-8-21-47(50)48-22-9-13-26-52(48)58-30-16-36-68-67(58)71(65(55)57)63(54)40-46;/h2-38,41H,1H3;/q-3;
InChIKeyIMFXIQSXFUAYFV-UHFFFAOYSA-N
XLogP17.75
TPSA33.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001113.17
LogP ≤ 517.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
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1-(2,6-diphenylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzo[e]benzimidazol-2-ide;platinum
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CID 171576301
CID 171576301
CID 171576360
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CID 159650736
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Frequently Asked Questions

What is the IUPAC name of CID 171460217?
The IUPAC name of CID 171460217 (CID 171460217) is not available.
What is the SMILES notation for CID 171460217?
The canonical SMILES for CID 171460217 is Cc1cc(-c2ccccc2)c(N2[CH-]N3c4[c-]c(Oc5[c-]c6c(cc5)c5cccc7c8ccccc8c8ccccc8c8cccnc8n6c75)ccc4-c4ccccc4-c4cccc2c43)c(-c2ccccc2)c1.[Pt].
What is the InChIKey of CID 171460217?
The InChIKey is IMFXIQSXFUAYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41N4O.Pt/c1-42-37-59(43-17-4-2-5-18-43)64(60(38-42)44-19-6-3-7-20-44)69-41-70-62-39-45(32-34-53(62)49-23-10-12-25-51(49)56-29-15-31-61(69)66(56)70)72-46-33-35-54-57-28-14-27-55-50-24-11-8-21-47(50)48-22-9-13-26-52(48)58-30-16-36-68-67(58)71(65(55)57)63(54)40-46;/h2-38,41H,1H3;/q-3;.
What are the key properties of CID 171460217?
CID 171460217 has a molecular weight of 1113.17 g/mol, XLogP of 17.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171460217 is sourced from PubChem (CID 171460217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).