CID 167382506

C52H47N4OPt- — CID 167382506

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-c1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C52H47N4O.Pt/c1-34(2)42-20-14-21-43(35(3)4)51(42)36-15-12-16-38(29-36)55-33-56(55,49-24-11-10-23-48(49)55)39-17-13-18-40(31-39)57-41-25-26-45-44-19-8-9-22-46(44)54(47(45)32-41)50-30-37(27-28-53-50)52(5,6)7;/h8-30,33-35H,1-7H3;/q-1;/t55-,56?;/m0./s1
InChIKeyLRBQCZODPQNJIK-GPZUJYDVSA-N
MW939.05 g/mol
LogP14.12
Rot. Bonds8

About CID 167382506

CID 167382506 (PubChem CID 167382506) has the molecular formula C52H47N4OPt- and a molecular weight of 939.05 g/mol.

Molecular Properties

Compound NameCID 167382506
PubChem CID167382506
Molecular FormulaC52H47N4OPt-
Molecular Weight939.05 g/mol
Exact Mass938.34
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-c1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C52H47N4O.Pt/c1-34(2)42-20-14-21-43(35(3)4)51(42)36-15-12-16-38(29-36)55-33-56(55,49-24-11-10-23-48(49)55)39-17-13-18-40(31-39)57-41-25-26-45-44-19-8-9-22-46(44)54(47(45)32-41)50-30-37(27-28-53-50)52(5,6)7;/h8-30,33-35H,1-7H3;/q-1;/t55-,56?;/m0./s1
InChIKeyLRBQCZODPQNJIK-GPZUJYDVSA-N
XLogP14.12
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.05
LogP ≤ 514.12
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 167382274
CID 167382274
CID 167382705
CID 167382705
CID 167382276
CID 167382276
CID 167381804
CID 167381804
CID 167381916
CID 167381916
CID 167382226
CID 167382226
CID 167381704
CID 167381704
CID 167381828
CID 167381828
CID 167382672
CID 167382672
CID 167382442
CID 167382442
CID 167381661
CID 167381661
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-dimethyl-3-[3-[2,4,6-tri(propan-2-yl)phenyl]phenyl]-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651959

Frequently Asked Questions

What is the IUPAC name of CID 167382506?
The IUPAC name of CID 167382506 (CID 167382506) is not available.
What is the SMILES notation for CID 167382506?
The canonical SMILES for CID 167382506 is CC(C)c1cccc(C(C)C)c1-c1cccc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)c2ccccc23)c1.[Pt].
What is the InChIKey of CID 167382506?
The InChIKey is LRBQCZODPQNJIK-GPZUJYDVSA-N. The full InChI is InChI=1S/C52H47N4O.Pt/c1-34(2)42-20-14-21-43(35(3)4)51(42)36-15-12-16-38(29-36)55-33-56(55,49-24-11-10-23-48(49)55)39-17-13-18-40(31-39)57-41-25-26-45-44-19-8-9-22-46(44)54(47(45)32-41)50-30-37(27-28-53-50)52(5,6)7;/h8-30,33-35H,1-7H3;/q-1;/t55-,56?;/m0./s1.
What are the key properties of CID 167382506?
CID 167382506 has a molecular weight of 939.05 g/mol, XLogP of 14.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382506 is sourced from PubChem (CID 167382506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).