CID 164833962

C37H23N4O3Pt-3 — CID 164833962

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(C6=COC7=C8OC=CN8[CH-]N67)ccc5)ccc4c4ccccc43)cc2C)c([2H])c1[2H].[Pt]
InChIInChI=1S/C37H23N4O3.Pt/c1-24-18-35(38-21-31(24)25-8-3-2-4-9-25)41-32-13-6-5-12-29(32)30-15-14-28(20-33(30)41)44-27-11-7-10-26(19-27)34-22-43-37-36-39(16-17-42-36)23-40(34)37;/h2-18,21-23H,1H3;/q-3;/i2D,3D,4D,8D,9D;
InChIKeyMIAXBFQXHRXRSG-GVEGKVHKSA-N
MW771.72 g/mol
LogP8.24
Rot. Bonds5

About CID 164833962

CID 164833962 (PubChem CID 164833962) has the molecular formula C37H23N4O3Pt-3 and a molecular weight of 771.72 g/mol.

Molecular Properties

Compound NameCID 164833962
PubChem CID164833962
Molecular FormulaC37H23N4O3Pt-3
Molecular Weight771.72 g/mol
Exact Mass771.17
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(C6=COC7=C8OC=CN8[CH-]N67)ccc5)ccc4c4ccccc43)cc2C)c([2H])c1[2H].[Pt]
InChIInChI=1S/C37H23N4O3.Pt/c1-24-18-35(38-21-31(24)25-8-3-2-4-9-25)41-32-13-6-5-12-29(32)30-15-14-28(20-33(30)41)44-27-11-7-10-26(19-27)34-22-43-37-36-39(16-17-42-36)23-40(34)37;/h2-18,21-23H,1H3;/q-3;/i2D,3D,4D,8D,9D;
InChIKeyMIAXBFQXHRXRSG-GVEGKVHKSA-N
XLogP8.24
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.72
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2,6-diphenylphenyl)-3-[3-[[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-7-phenyl-5H-imidazo[5,1-b][1,3]oxazol-5-ide;platinum
CID 164833994
2-[3-[3-(5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11,13,15,17,19,21,23,25,27-dodecaenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171595734
2-[3-[5-tert-butyl-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164727289
6-tert-butyl-7-(2,6-diphenylphenyl)-3-[3-[[9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-5H-imidazo[5,1-b][1,3]oxazol-6-ium-5-ide;platinum
CID 164833869
2-[3-[5-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164727060
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164727470
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
9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-[2,4,6-tris(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171428441
2-[3-[3-(3-tert-butyl-5-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum
CID 164727113
2-[3-[6-(3-tert-butylphenyl)-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;platinum
CID 164727337
CID 177105354
CID 177105354
2-[3-[3-[4-tert-butyl-2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(2,3,4,5,6-pentadeuteriophenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 171427698

Frequently Asked Questions

What is the IUPAC name of CID 164833962?
The IUPAC name of CID 164833962 (CID 164833962) is not available.
What is the SMILES notation for CID 164833962?
The canonical SMILES for CID 164833962 is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(C6=COC7=C8OC=CN8[CH-]N67)ccc5)ccc4c4ccccc43)cc2C)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 164833962?
The InChIKey is MIAXBFQXHRXRSG-GVEGKVHKSA-N. The full InChI is InChI=1S/C37H23N4O3.Pt/c1-24-18-35(38-21-31(24)25-8-3-2-4-9-25)41-32-13-6-5-12-29(32)30-15-14-28(20-33(30)41)44-27-11-7-10-26(19-27)34-22-43-37-36-39(16-17-42-36)23-40(34)37;/h2-18,21-23H,1H3;/q-3;/i2D,3D,4D,8D,9D;.
What are the key properties of CID 164833962?
CID 164833962 has a molecular weight of 771.72 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164833962 is sourced from PubChem (CID 164833962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).