CID 167382274

C53H49N4OPt- — CID 167382274

IUPAC—
SMILESCC(C)c1ccccc1-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)c2ccccc23)c1.[Pt]
InChIInChI=1S/C53H49N4O.Pt/c1-35(2)43-18-9-10-19-44(43)36-28-40(57-34-56(57,49-22-13-14-23-50(49)57)39-17-15-16-37(30-39)52(3,4)5)32-42(29-36)58-41-24-25-46-45-20-11-12-21-47(45)55(48(46)33-41)51-31-38(26-27-54-51)53(6,7)8;/h9-31,34-35H,1-8H3;/q-1;/t56-,57?;/m0./s1
InChIKeyLJQVLJZUPLCJTO-RHQQSDBSSA-N
MW953.08 g/mol
LogP14.29
Rot. Bonds7

About CID 167382274

CID 167382274 (PubChem CID 167382274) has the molecular formula C53H49N4OPt- and a molecular weight of 953.08 g/mol.

Molecular Properties

Compound NameCID 167382274
PubChem CID167382274
Molecular FormulaC53H49N4OPt-
Molecular Weight953.08 g/mol
Exact Mass952.36
IUPAC Name—
SMILESCC(C)c1ccccc1-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)c2ccccc23)c1.[Pt]
InChIInChI=1S/C53H49N4O.Pt/c1-35(2)43-18-9-10-19-44(43)36-28-40(57-34-56(57,49-22-13-14-23-50(49)57)39-17-15-16-37(30-39)52(3,4)5)32-42(29-36)58-41-24-25-46-45-20-11-12-21-47(45)55(48(46)33-41)51-31-38(26-27-54-51)53(6,7)8;/h9-31,34-35H,1-8H3;/q-1;/t56-,57?;/m0./s1
InChIKeyLJQVLJZUPLCJTO-RHQQSDBSSA-N
XLogP14.29
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.08
LogP ≤ 514.29
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 167382506
CID 167382506
CID 167381804
CID 167381804
CID 167382705
CID 167382705
CID 167381916
CID 167381916
CID 167382226
CID 167382226
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155651206
CID 167382672
CID 167382672
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-ditert-butyl-3-[4-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 162447176
CID 167382442
CID 167382442
CID 167382276
CID 167382276
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5,6-dimethyl-3-[3-(2-phenylpropan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;carbanide;platinum(4+)
CID 162447282
2-[3-[6-tert-butyl-3-[3-[2,6-di(propan-2-yl)phenyl]phenyl]-2H-benzimidazol-2-id-1-yl]-5-(2-propan-2-ylphenyl)benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 155650943

Frequently Asked Questions

What is the IUPAC name of CID 167382274?
The IUPAC name of CID 167382274 (CID 167382274) is not available.
What is the SMILES notation for CID 167382274?
The canonical SMILES for CID 167382274 is CC(C)c1ccccc1-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)c2ccccc23)c1.[Pt].
What is the InChIKey of CID 167382274?
The InChIKey is LJQVLJZUPLCJTO-RHQQSDBSSA-N. The full InChI is InChI=1S/C53H49N4O.Pt/c1-35(2)43-18-9-10-19-44(43)36-28-40(57-34-56(57,49-22-13-14-23-50(49)57)39-17-15-16-37(30-39)52(3,4)5)32-42(29-36)58-41-24-25-46-45-20-11-12-21-47(45)55(48(46)33-41)51-31-38(26-27-54-51)53(6,7)8;/h9-31,34-35H,1-8H3;/q-1;/t56-,57?;/m0./s1.
What are the key properties of CID 167382274?
CID 167382274 has a molecular weight of 953.08 g/mol, XLogP of 14.29, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382274 is sourced from PubChem (CID 167382274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).