CID 167381916

C52H55N4OPt- — CID 167381916

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)c2ccc(C(C)(C)C)cc23)c1.[Pt]
InChIInChI=1S/C52H55N4O.Pt/c1-49(2,3)34-16-15-17-38(26-34)55-33-56(55,47-29-35(50(4,5)6)20-23-46(47)55)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
InChIKeyMXNGTTDASDEXLZ-GPZUJYDVSA-N
MW947.12 g/mol
LogP14.10
Rot. Bonds5

About CID 167381916

CID 167381916 (PubChem CID 167381916) has the molecular formula C52H55N4OPt- and a molecular weight of 947.12 g/mol.

Molecular Properties

Compound NameCID 167381916
PubChem CID167381916
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)c2ccc(C(C)(C)C)cc23)c1.[Pt]
InChIInChI=1S/C52H55N4O.Pt/c1-49(2,3)34-16-15-17-38(26-34)55-33-56(55,47-29-35(50(4,5)6)20-23-46(47)55)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
InChIKeyMXNGTTDASDEXLZ-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 167382226
CID 167382226
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 167381916?
The IUPAC name of CID 167381916 (CID 167381916) is not available.
What is the SMILES notation for CID 167381916?
The canonical SMILES for CID 167381916 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)c2ccc(C(C)(C)C)cc23)c1.[Pt].
What is the InChIKey of CID 167381916?
The InChIKey is MXNGTTDASDEXLZ-GPZUJYDVSA-N. The full InChI is InChI=1S/C52H55N4O.Pt/c1-49(2,3)34-16-15-17-38(26-34)55-33-56(55,47-29-35(50(4,5)6)20-23-46(47)55)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 167381916?
CID 167381916 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 167381916 is sourced from PubChem (CID 167381916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).