CID 167382226

C52H55N4OPt- — CID 167382226

IUPAC—
SMILESCC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]23[CH-][N@+]2(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)ccc23)c1.[Pt]
InChIInChI=1S/C52H55N4O.Pt/c1-49(2,3)34-16-15-17-38(26-34)55-33-56(55,46-23-20-35(29-47(46)55)50(4,5)6)39-27-37(52(10,11)12)28-41(31-39)57-40-21-22-43-42-18-13-14-19-44(42)54(45(43)32-40)48-30-36(24-25-53-48)51(7,8)9;/h13-30,33H,1-12H3;/q-1;/t55-,56?;/m0./s1
InChIKeyUOIVEPOLPASVDG-GPZUJYDVSA-N
MW947.12 g/mol
LogP14.10
Rot. Bonds5

About CID 167382226

CID 167382226 (PubChem CID 167382226) has the molecular formula C52H55N4OPt- and a molecular weight of 947.12 g/mol.

Molecular Properties

Compound NameCID 167382226
PubChem CID167382226
Molecular FormulaC52H55N4OPt-
Molecular Weight947.12 g/mol
Exact Mass946.40
IUPAC Name—
SMILESCC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]23[CH-][N@+]2(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)ccc23)c1.[Pt]
InChIInChI=1S/C52H55N4O.Pt/c1-49(2,3)34-16-15-17-38(26-34)55-33-56(55,46-23-20-35(29-47(46)55)50(4,5)6)39-27-37(52(10,11)12)28-41(31-39)57-40-21-22-43-42-18-13-14-19-44(42)54(45(43)32-40)48-30-36(24-25-53-48)51(7,8)9;/h13-30,33H,1-12H3;/q-1;/t55-,56?;/m0./s1
InChIKeyUOIVEPOLPASVDG-GPZUJYDVSA-N
XLogP14.10
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.12
LogP ≤ 514.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

CID 167381916
CID 167381916
CID 167381804
CID 167381804
CID 167382274
CID 167382274
CID 167382672
CID 167382672
CID 167382705
CID 167382705
CID 167382506
CID 167382506
CID 167382442
CID 167382442
CID 167381661
CID 167381661
CID 167399652
CID 167399652
CID 167382276
CID 167382276
CID 167381693
CID 167381693
CID 167381704
CID 167381704

Frequently Asked Questions

What is the IUPAC name of CID 167382226?
The IUPAC name of CID 167382226 (CID 167382226) is not available.
What is the SMILES notation for CID 167382226?
The canonical SMILES for CID 167382226 is CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)[c-]c([N+]23[CH-][N@+]2(c2cccc(C(C)(C)C)c2)c2cc(C(C)(C)C)ccc23)c1.[Pt].
What is the InChIKey of CID 167382226?
The InChIKey is UOIVEPOLPASVDG-GPZUJYDVSA-N. The full InChI is InChI=1S/C52H55N4O.Pt/c1-49(2,3)34-16-15-17-38(26-34)55-33-56(55,46-23-20-35(29-47(46)55)50(4,5)6)39-27-37(52(10,11)12)28-41(31-39)57-40-21-22-43-42-18-13-14-19-44(42)54(45(43)32-40)48-30-36(24-25-53-48)51(7,8)9;/h13-30,33H,1-12H3;/q-1;/t55-,56?;/m0./s1.
What are the key properties of CID 167382226?
CID 167382226 has a molecular weight of 947.12 g/mol, XLogP of 14.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382226 is sourced from PubChem (CID 167382226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).