CID 177105354

C61H47N4OPt-3 — CID 177105354

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(N6[CH-]n7c8c(C)cccc8c8cc(C)ccc8c8ccccc8c8cccc6c87)ccc5)ccc4c4cc(C(C)(C)C)ccc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt]
InChIInChI=1S/C61H47N4O.Pt/c1-38-25-28-48-46-20-10-11-21-47(46)50-23-14-24-56-60(50)64(59-39(2)15-12-22-51(59)52(48)31-38)37-63(56)43-18-13-19-44(34-43)66-45-27-29-49-53-33-42(61(4,5)6)26-30-55(53)65(57(49)35-45)58-32-40(3)54(36-62-58)41-16-8-7-9-17-41;/h7-33,36-37H,1-6H3;/q-3;/i3D3,7D,8D,9D,16D,17D;
InChIKeyYJKQWWYEUFZZPP-SCOWPXPOSA-N
MW1055.20 g/mol
LogP16.12
Rot. Bonds6

About CID 177105354

CID 177105354 (PubChem CID 177105354) has the molecular formula C61H47N4OPt-3 and a molecular weight of 1055.20 g/mol.

Molecular Properties

Compound NameCID 177105354
PubChem CID177105354
Molecular FormulaC61H47N4OPt-3
Molecular Weight1055.20 g/mol
Exact Mass1054.39
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(N6[CH-]n7c8c(C)cccc8c8cc(C)ccc8c8ccccc8c8cccc6c87)ccc5)ccc4c4cc(C(C)(C)C)ccc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt]
InChIInChI=1S/C61H47N4O.Pt/c1-38-25-28-48-46-20-10-11-21-47(46)50-23-14-24-56-60(50)64(59-39(2)15-12-22-51(59)52(48)31-38)37-63(56)43-18-13-19-44(34-43)66-45-27-29-49-53-33-42(61(4,5)6)26-30-55(53)65(57(49)35-45)58-32-40(3)54(36-62-58)41-16-8-7-9-17-41;/h7-33,36-37H,1-6H3;/q-3;/i3D3,7D,8D,9D,16D,17D;
InChIKeyYJKQWWYEUFZZPP-SCOWPXPOSA-N
XLogP16.12
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.20
LogP ≤ 516.12
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 177105409
CID 177105409
CID 177105386
CID 177105386
CID 177105401
CID 177105401
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
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butyl-2,4,6-trideuteriophenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-(trideuteriomethyl)-1H-carbazol-1-ide;platinum
CID 170780540
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
6-tert-butyl-2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(4-methylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780215
CID 177075493
CID 177075493
CID 177075241
CID 177075241
6-tert-butyl-2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 170780487
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
CID 177075275
CID 177075275

Frequently Asked Questions

What is the IUPAC name of CID 177105354?
The IUPAC name of CID 177105354 (CID 177105354) is not available.
What is the SMILES notation for CID 177105354?
The canonical SMILES for CID 177105354 is [2H]c1c([2H])c([2H])c(-c2cnc(-n3c4[c-]c(Oc5[c-]c(N6[CH-]n7c8c(C)cccc8c8cc(C)ccc8c8ccccc8c8cccc6c87)ccc5)ccc4c4cc(C(C)(C)C)ccc43)cc2C([2H])([2H])[2H])c([2H])c1[2H].[Pt].
What is the InChIKey of CID 177105354?
The InChIKey is YJKQWWYEUFZZPP-SCOWPXPOSA-N. The full InChI is InChI=1S/C61H47N4O.Pt/c1-38-25-28-48-46-20-10-11-21-47(46)50-23-14-24-56-60(50)64(59-39(2)15-12-22-51(59)52(48)31-38)37-63(56)43-18-13-19-44(34-43)66-45-27-29-49-53-33-42(61(4,5)6)26-30-55(53)65(57(49)35-45)58-32-40(3)54(36-62-58)41-16-8-7-9-17-41;/h7-33,36-37H,1-6H3;/q-3;/i3D3,7D,8D,9D,16D,17D;.
What are the key properties of CID 177105354?
CID 177105354 has a molecular weight of 1055.20 g/mol, XLogP of 16.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177105354 is sourced from PubChem (CID 177105354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).