CID 177105317

C55H43N4OPt-3 — CID 177105317

IUPAC—
SMILES[2H]c1c(Oc2[c-]c3c(c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2cc(C([2H])([2H])C(C)(C)C)ccn2)[c-]c(N2[CH-]n3c4c(C)cccc4c4cc(C)ccc4c4ccccc4c4cccc2c43)c([2H])c1[2H].[Pt]
InChIInChI=1S/C55H43N4O.Pt/c1-35-23-25-43-41-16-6-7-17-42(41)46-20-12-22-50-54(46)58(53-36(2)13-10-19-47(53)48(43)29-35)34-57(50)38-14-11-15-39(31-38)60-40-24-26-45-44-18-8-9-21-49(44)59(51(45)32-40)52-30-37(27-28-56-52)33-55(3,4)5;/h6-30,34H,33H2,1-5H3;/q-3;/i8D,9D,11D,14D,15D,18D,21D,24D,26D,33D2;
InChIKeyOCVDKDMOZREKAD-TYEVGVGMSA-N
MW982.12 g/mol
LogP14.43
Rot. Bonds5

About CID 177105317

CID 177105317 (PubChem CID 177105317) has the molecular formula C55H43N4OPt-3 and a molecular weight of 982.12 g/mol.

Molecular Properties

Compound NameCID 177105317
PubChem CID177105317
Molecular FormulaC55H43N4OPt-3
Molecular Weight982.12 g/mol
Exact Mass981.38
IUPAC Name—
SMILES[2H]c1c(Oc2[c-]c3c(c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2cc(C([2H])([2H])C(C)(C)C)ccn2)[c-]c(N2[CH-]n3c4c(C)cccc4c4cc(C)ccc4c4ccccc4c4cccc2c43)c([2H])c1[2H].[Pt]
InChIInChI=1S/C55H43N4O.Pt/c1-35-23-25-43-41-16-6-7-17-42(41)46-20-12-22-50-54(46)58(53-36(2)13-10-19-47(53)48(43)29-35)34-57(50)38-14-11-15-39(31-38)60-40-24-26-45-44-18-8-9-21-49(44)59(51(45)32-40)52-30-37(27-28-56-52)33-55(3,4)5;/h6-30,34H,33H2,1-5H3;/q-3;/i8D,9D,11D,14D,15D,18D,21D,24D,26D,33D2;
InChIKeyOCVDKDMOZREKAD-TYEVGVGMSA-N
XLogP14.43
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.12
LogP ≤ 514.43
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

CID 177105386
CID 177105386
CID 177105354
CID 177105354
CID 177075524
CID 177075524
CID 177075846
CID 177075846
CID 177105409
CID 177105409
2-[3-[3-[2-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-6-(1,3,4-trideuterio-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5,6,7,8-tetradeuterio-9-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 176756736
CID 177105401
CID 177105401
CID 177075782
CID 177075782
CID 177075536
CID 177075536
9-[4-methyl-5-(4-methylphenyl)-2-pyridinyl]-2-[2,3,4-trideuterio-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 168780484
CID 177075493
CID 177075493
CID 177075965
CID 177075965

Frequently Asked Questions

What is the IUPAC name of CID 177105317?
The IUPAC name of CID 177105317 (CID 177105317) is not available.
What is the SMILES notation for CID 177105317?
The canonical SMILES for CID 177105317 is [2H]c1c(Oc2[c-]c3c(c([2H])c2[2H])c2c([2H])c([2H])c([2H])c([2H])c2n3-c2cc(C([2H])([2H])C(C)(C)C)ccn2)[c-]c(N2[CH-]n3c4c(C)cccc4c4cc(C)ccc4c4ccccc4c4cccc2c43)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 177105317?
The InChIKey is OCVDKDMOZREKAD-TYEVGVGMSA-N. The full InChI is InChI=1S/C55H43N4O.Pt/c1-35-23-25-43-41-16-6-7-17-42(41)46-20-12-22-50-54(46)58(53-36(2)13-10-19-47(53)48(43)29-35)34-57(50)38-14-11-15-39(31-38)60-40-24-26-45-44-18-8-9-21-49(44)59(51(45)32-40)52-30-37(27-28-56-52)33-55(3,4)5;/h6-30,34H,33H2,1-5H3;/q-3;/i8D,9D,11D,14D,15D,18D,21D,24D,26D,33D2;.
What are the key properties of CID 177105317?
CID 177105317 has a molecular weight of 982.12 g/mol, XLogP of 14.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177105317 is sourced from PubChem (CID 177105317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).