CID 169019221

C66H56N4OPt-2 — CID 169019221

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-c2c-3cc(C(C)(C)C)cc2C(C)(C)C)c([2H])c1[2H].[Pt]
InChIInChI=1S/C66H56N4O.Pt/c1-64(2,3)43-34-35-67-60(38-43)70-57-30-16-15-25-50(57)51-33-32-47(40-59(51)70)71-46-23-17-22-45(39-46)68-41-69-62-48(42-20-11-10-12-21-42)27-18-28-54(62)55-36-44(65(4,5)6)37-56(66(7,8)9)61(55)52-26-14-13-24-49(52)53-29-19-31-58(68)63(53)69;/h10-38H,1-9H3;/q-2;/i10D,11D,12D,20D,21D;
InChIKeyWVZRYCAKGWQLMD-ACVXSSBNSA-N
MW1121.31 g/mol
LogP16.46
Rot. Bonds5

About CID 169019221

CID 169019221 (PubChem CID 169019221) has the molecular formula C66H56N4OPt-2 and a molecular weight of 1121.31 g/mol.

Molecular Properties

Compound NameCID 169019221
PubChem CID169019221
Molecular FormulaC66H56N4OPt-2
Molecular Weight1121.31 g/mol
Exact Mass1120.44
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-c2c-3cc(C(C)(C)C)cc2C(C)(C)C)c([2H])c1[2H].[Pt]
InChIInChI=1S/C66H56N4O.Pt/c1-64(2,3)43-34-35-67-60(38-43)70-57-30-16-15-25-50(57)51-33-32-47(40-59(51)70)71-46-23-17-22-45(39-46)68-41-69-62-48(42-20-11-10-12-21-42)27-18-28-54(62)55-36-44(65(4,5)6)37-56(66(7,8)9)61(55)52-26-14-13-24-49(52)53-29-19-31-58(68)63(53)69;/h10-38H,1-9H3;/q-2;/i10D,11D,12D,20D,21D;
InChIKeyWVZRYCAKGWQLMD-ACVXSSBNSA-N
XLogP16.46
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001121.31
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171047263
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9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)tetraphenylen-1-yl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176596471
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Frequently Asked Questions

What is the IUPAC name of CID 169019221?
The IUPAC name of CID 169019221 (CID 169019221) is not available.
What is the SMILES notation for CID 169019221?
The canonical SMILES for CID 169019221 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-c2c-3cc(C(C)(C)C)cc2C(C)(C)C)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 169019221?
The InChIKey is WVZRYCAKGWQLMD-ACVXSSBNSA-N. The full InChI is InChI=1S/C66H56N4O.Pt/c1-64(2,3)43-34-35-67-60(38-43)70-57-30-16-15-25-50(57)51-33-32-47(40-59(51)70)71-46-23-17-22-45(39-46)68-41-69-62-48(42-20-11-10-12-21-42)27-18-28-54(62)55-36-44(65(4,5)6)37-56(66(7,8)9)61(55)52-26-14-13-24-49(52)53-29-19-31-58(68)63(53)69;/h10-38H,1-9H3;/q-2;/i10D,11D,12D,20D,21D;.
What are the key properties of CID 169019221?
CID 169019221 has a molecular weight of 1121.31 g/mol, XLogP of 16.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169019221 is sourced from PubChem (CID 169019221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).