CID 171428247

C57H46N4OPt-2 — CID 171428247

IUPAC—
SMILES[2H]C([2H])([2H])c1cc2c(c(C(C)(C)C)c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cccc(c31)-c1ccccc1-c1ccccc1-2.[Pt]
InChIInChI=1S/C57H46N4O.Pt/c1-36-30-48-44-21-11-9-19-42(44)41-18-8-10-20-43(41)47-23-15-25-51-55(47)60(54(48)49(31-36)57(5,6)7)35-59(51)38-16-14-17-39(33-38)62-40-26-27-46-45-22-12-13-24-50(45)61(52(46)34-40)53-32-37(28-29-58-53)56(2,3)4;/h8-32H,1-7H3;/q-2;/i1D3;
InChIKeyTYNMWKIFHVQRFX-NIIDSAIPSA-N
MW1001.12 g/mol
LogP13.81
Rot. Bonds5

About CID 171428247

CID 171428247 (PubChem CID 171428247) has the molecular formula C57H46N4OPt-2 and a molecular weight of 1001.12 g/mol.

Molecular Properties

Compound NameCID 171428247
PubChem CID171428247
Molecular FormulaC57H46N4OPt-2
Molecular Weight1001.12 g/mol
Exact Mass1000.35
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cc2c(c(C(C)(C)C)c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cccc(c31)-c1ccccc1-c1ccccc1-2.[Pt]
InChIInChI=1S/C57H46N4O.Pt/c1-36-30-48-44-21-11-9-19-42(44)41-18-8-10-20-43(41)47-23-15-25-51-55(47)60(54(48)49(31-36)57(5,6)7)35-59(51)38-16-14-17-39(33-38)62-40-26-27-46-45-22-12-13-24-50(45)61(52(46)34-40)53-32-37(28-29-58-53)56(2,3)4;/h8-32H,1-7H3;/q-2;/i1D3;
InChIKeyTYNMWKIFHVQRFX-NIIDSAIPSA-N
XLogP13.81
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.12
LogP ≤ 513.81
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

CID 164734020
CID 164734020
CID 164734067
CID 164734067
CID 171046530
CID 171046530
CID 164734023
CID 164734023
CID 169019221
CID 169019221
CID 171047947
CID 171047947
CID 171046482
CID 171046482
CID 171048351
CID 171048351
2-[3-[3-[2-tert-butyl-6-(2-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 169019292
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[2-[2-(trideuteriomethyl)phenyl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176585808
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,4,6-tritert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 171427704
CID 171047829
CID 171047829

Frequently Asked Questions

What is the IUPAC name of CID 171428247?
The IUPAC name of CID 171428247 (CID 171428247) is not available.
What is the SMILES notation for CID 171428247?
The canonical SMILES for CID 171428247 is [2H]C([2H])([2H])c1cc2c(c(C(C)(C)C)c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cccc(c31)-c1ccccc1-c1ccccc1-2.[Pt].
What is the InChIKey of CID 171428247?
The InChIKey is TYNMWKIFHVQRFX-NIIDSAIPSA-N. The full InChI is InChI=1S/C57H46N4O.Pt/c1-36-30-48-44-21-11-9-19-42(44)41-18-8-10-20-43(41)47-23-15-25-51-55(47)60(54(48)49(31-36)57(5,6)7)35-59(51)38-16-14-17-39(33-38)62-40-26-27-46-45-22-12-13-24-50(45)61(52(46)34-40)53-32-37(28-29-58-53)56(2,3)4;/h8-32H,1-7H3;/q-2;/i1D3;.
What are the key properties of CID 171428247?
CID 171428247 has a molecular weight of 1001.12 g/mol, XLogP of 13.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171428247 is sourced from PubChem (CID 171428247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).