CID 167382276

C56H47N4OPt- — CID 167382276

IUPAC—
SMILESCC(C)(C)c1cc(-c2ccccc2)cc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C56H47N4O.Pt/c1-55(2,3)42-28-29-57-54(34-42)58-50-27-24-40(38-16-9-7-10-17-38)32-49(50)48-26-25-47(36-51(48)58)61-46-21-15-20-44(35-46)59-37-60(59,53-23-14-13-22-52(53)59)45-31-41(39-18-11-8-12-19-39)30-43(33-45)56(4,5)6;/h7-34,37H,1-6H3;/q-1;/t59?,60-;/m0./s1
InChIKeyPANCMVOEHVXPQB-VCHWHIBGSA-N
MW987.10 g/mol
LogP14.84
Rot. Bonds7

About CID 167382276

CID 167382276 (PubChem CID 167382276) has the molecular formula C56H47N4OPt- and a molecular weight of 987.10 g/mol.

Molecular Properties

Compound NameCID 167382276
PubChem CID167382276
Molecular FormulaC56H47N4OPt-
Molecular Weight987.10 g/mol
Exact Mass986.34
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2ccccc2)cc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)c2ccccc23)c1.[Pt]
InChIInChI=1S/C56H47N4O.Pt/c1-55(2,3)42-28-29-57-54(34-42)58-50-27-24-40(38-16-9-7-10-17-38)32-49(50)48-26-25-47(36-51(48)58)61-46-21-15-20-44(35-46)59-37-60(59,53-23-14-13-22-52(53)59)45-31-41(39-18-11-8-12-19-39)30-43(33-45)56(4,5)6;/h7-34,37H,1-6H3;/q-1;/t59?,60-;/m0./s1
InChIKeyPANCMVOEHVXPQB-VCHWHIBGSA-N
XLogP14.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.10
LogP ≤ 514.84
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 167382442
CID 167382442
CID 167381704
CID 167381704
CID 167381804
CID 167381804
CID 167381828
CID 167381828
CID 167381661
CID 167381661
CID 167382705
CID 167382705
CID 167382226
CID 167382226
CID 167381916
CID 167381916
CID 167382672
CID 167382672
2-[3-[3-[3-tert-butyl-5-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-6-phenyl-1H-carbazol-1-ide;platinum
CID 155652685
CID 167382274
CID 167382274

Frequently Asked Questions

What is the IUPAC name of CID 167382276?
The IUPAC name of CID 167382276 (CID 167382276) is not available.
What is the SMILES notation for CID 167382276?
The canonical SMILES for CID 167382276 is CC(C)(C)c1cc(-c2ccccc2)cc([N@+]23[CH-][N+]2(c2[c-]c(Oc4[c-]c5c(cc4)c4cc(-c6ccccc6)ccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)c2ccccc23)c1.[Pt].
What is the InChIKey of CID 167382276?
The InChIKey is PANCMVOEHVXPQB-VCHWHIBGSA-N. The full InChI is InChI=1S/C56H47N4O.Pt/c1-55(2,3)42-28-29-57-54(34-42)58-50-27-24-40(38-16-9-7-10-17-38)32-49(50)48-26-25-47(36-51(48)58)61-46-21-15-20-44(35-46)59-37-60(59,53-23-14-13-22-52(53)59)45-31-41(39-18-11-8-12-19-39)30-43(33-45)56(4,5)6;/h7-34,37H,1-6H3;/q-1;/t59?,60-;/m0./s1.
What are the key properties of CID 167382276?
CID 167382276 has a molecular weight of 987.10 g/mol, XLogP of 14.84, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167382276 is sourced from PubChem (CID 167382276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).