CID 171460138

C66H41N4OPt-3 — CID 171460138

IUPAC—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2cc(-c4ccccc4)cc4c5ccccc5c5ccccc5c5cccnc5n3c42)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C66H41N4O.Pt/c1-4-19-44(20-5-1)47-39-59-56-30-13-11-28-54(56)53-27-10-12-29-55(53)58-33-18-38-67-66(58)70-63-42-50(36-37-57(63)60(40-47)65(59)70)71-49-26-16-25-48(41-49)68-43-69(62-35-15-14-34-61(62)68)64-51(45-21-6-2-7-22-45)31-17-32-52(64)46-23-8-3-9-24-46;/h1-40,43H;/q-3;
InChIKeyZRKCMGZDWNXKBY-UHFFFAOYSA-N
MW1101.16 g/mol
LogP17.46
Rot. Bonds7

About CID 171460138

CID 171460138 (PubChem CID 171460138) has the molecular formula C66H41N4OPt-3 and a molecular weight of 1101.16 g/mol.

Molecular Properties

Compound NameCID 171460138
PubChem CID171460138
Molecular FormulaC66H41N4OPt-3
Molecular Weight1101.16 g/mol
Exact Mass1100.29
IUPAC Name—
SMILES[Pt].[c-]1c(Oc2[c-]c3c(cc2)c2cc(-c4ccccc4)cc4c5ccccc5c5ccccc5c5cccnc5n3c42)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21
InChIInChI=1S/C66H41N4O.Pt/c1-4-19-44(20-5-1)47-39-59-56-30-13-11-28-54(56)53-27-10-12-29-55(53)58-33-18-38-67-66(58)70-63-42-50(36-37-57(63)60(40-47)65(59)70)71-49-26-16-25-48(41-49)68-43-69(62-35-15-14-34-61(62)68)64-51(45-21-6-2-7-22-45)31-17-32-52(64)46-23-8-3-9-24-46;/h1-40,43H;/q-3;
InChIKeyZRKCMGZDWNXKBY-UHFFFAOYSA-N
XLogP17.46
TPSA33.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.16
LogP ≤ 517.46
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 171460189
CID 171460189
CID 171460217
CID 171460217
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
CID 171610714
2-[3-[3-[2,6-bis(4-phenylphenyl)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 177082962
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780768
9-(4-tert-butyl-5-phenyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 168780235
CID 171576301
CID 171576301
CID 171576360
CID 171576360
2-[3-[3-(2-tert-butyl-6-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 153490740
9-[4-(9-phenylfluoren-9-yl)-2-pyridinyl]-2-[3-[3-(2,4,6-triphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 172545748
1-(2,6-diphenylphenyl)-3-[3-[3-(3-methyl-2H-imidazo[4,5-b]pyridin-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-2H-benzo[e]benzimidazol-2-ide;platinum(4+)
CID 164731834
6-(4-tert-butylphenyl)-9-(4-tert-butyl-3,5,6-trideuterio-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 169289466

Frequently Asked Questions

What is the IUPAC name of CID 171460138?
The IUPAC name of CID 171460138 (CID 171460138) is not available.
What is the SMILES notation for CID 171460138?
The canonical SMILES for CID 171460138 is [Pt].[c-]1c(Oc2[c-]c3c(cc2)c2cc(-c4ccccc4)cc4c5ccccc5c5ccccc5c5cccnc5n3c42)cccc1N1[CH-]N(c2c(-c3ccccc3)cccc2-c2ccccc2)c2ccccc21.
What is the InChIKey of CID 171460138?
The InChIKey is ZRKCMGZDWNXKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41N4O.Pt/c1-4-19-44(20-5-1)47-39-59-56-30-13-11-28-54(56)53-27-10-12-29-55(53)58-33-18-38-67-66(58)70-63-42-50(36-37-57(63)60(40-47)65(59)70)71-49-26-16-25-48(41-49)68-43-69(62-35-15-14-34-61(62)68)64-51(45-21-6-2-7-22-45)31-17-32-52(64)46-23-8-3-9-24-46;/h1-40,43H;/q-3;.
What are the key properties of CID 171460138?
CID 171460138 has a molecular weight of 1101.16 g/mol, XLogP of 17.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171460138 is sourced from PubChem (CID 171460138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).