CID 171576285

C55H40N5OPt-3 — CID 171576285

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc(N2C=CN(c3[c-]c(Oc4[c-]c5c(cc4)c4c6c(ccc4n5-c4cc(C(C)(C)C)ccn4)-n4c5ccccc5c5cccc(c54)-c4ccccc4-6)ccc3)[CH-]2)cc1.[Pt]
InChIInChI=1S/C55H40N5O.Pt/c1-35-19-21-37(22-20-35)57-29-30-58(34-57)38-11-9-12-39(32-38)61-40-23-24-46-50(33-40)59(51-31-36(27-28-56-51)55(2,3)4)48-25-26-49-52(53(46)48)43-15-6-5-13-41(43)44-16-10-17-45-42-14-7-8-18-47(42)60(49)54(44)45;/h5-31,34H,1-4H3;/q-3;/i1D3;
InChIKeyVKHBQMFHOXOQFP-NIIDSAIPSA-N
MW985.06 g/mol
LogP13.84
Rot. Bonds6

About CID 171576285

CID 171576285 (PubChem CID 171576285) has the molecular formula C55H40N5OPt-3 and a molecular weight of 985.06 g/mol.

Molecular Properties

Compound NameCID 171576285
PubChem CID171576285
Molecular FormulaC55H40N5OPt-3
Molecular Weight985.06 g/mol
Exact Mass984.31
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc(N2C=CN(c3[c-]c(Oc4[c-]c5c(cc4)c4c6c(ccc4n5-c4cc(C(C)(C)C)ccn4)-n4c5ccccc5c5cccc(c54)-c4ccccc4-6)ccc3)[CH-]2)cc1.[Pt]
InChIInChI=1S/C55H40N5O.Pt/c1-35-19-21-37(22-20-35)57-29-30-58(34-57)38-11-9-12-39(32-38)61-40-23-24-46-50(33-40)59(51-31-36(27-28-56-51)55(2,3)4)48-25-26-49-52(53(46)48)43-15-6-5-13-41(43)44-16-10-17-45-42-14-7-8-18-47(42)60(49)54(44)45;/h5-31,34H,1-4H3;/q-3;/i1D3;
InChIKeyVKHBQMFHOXOQFP-NIIDSAIPSA-N
XLogP13.84
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.06
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 171576210
CID 171576210
CID 171576349
CID 171576349
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155652326
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3-methylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651699
10-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-phenyl-1H-indolo[3,2-b]indol-1-ide;palladium
CID 169031411
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,3,4,5-tetramethyl-6-phenylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651671
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3H-imidazo[1,5-a]pyridin-3-id-2-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 153428436
2-[3-[3-[2-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-[3-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;2-[3-[3-[4-(2-phenylpropan-2-yl)phenyl]-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 159781893
3-[3-(3-tert-butyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-12-phenyl-4H-indolo[3,2-c]carbazol-4-ide;platinum
CID 176782047
9-(4-tert-butyl-2-pyridinyl)-2-[3-[5,6-dimethyl-3-(trideuteriomethyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 168836099
9-(4-tert-butyl-2-pyridinyl)-2-[3-[4,5-dimethyl-3-(2,4,5-trimethylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155651636
CID 177075536
CID 177075536

Frequently Asked Questions

What is the IUPAC name of CID 171576285?
The IUPAC name of CID 171576285 (CID 171576285) is not available.
What is the SMILES notation for CID 171576285?
The canonical SMILES for CID 171576285 is [2H]C([2H])([2H])c1ccc(N2C=CN(c3[c-]c(Oc4[c-]c5c(cc4)c4c6c(ccc4n5-c4cc(C(C)(C)C)ccn4)-n4c5ccccc5c5cccc(c54)-c4ccccc4-6)ccc3)[CH-]2)cc1.[Pt].
What is the InChIKey of CID 171576285?
The InChIKey is VKHBQMFHOXOQFP-NIIDSAIPSA-N. The full InChI is InChI=1S/C55H40N5O.Pt/c1-35-19-21-37(22-20-35)57-29-30-58(34-57)38-11-9-12-39(32-38)61-40-23-24-46-50(33-40)59(51-31-36(27-28-56-51)55(2,3)4)48-25-26-49-52(53(46)48)43-15-6-5-13-41(43)44-16-10-17-45-42-14-7-8-18-47(42)60(49)54(44)45;/h5-31,34H,1-4H3;/q-3;/i1D3;.
What are the key properties of CID 171576285?
CID 171576285 has a molecular weight of 985.06 g/mol, XLogP of 13.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171576285 is sourced from PubChem (CID 171576285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).