CID 171048127

C86H71N5OPt-2 — CID 171048127

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2c(c1)-c1ccccc1-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)cc3c1[n+]-2[c-]n3-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt]
InChIInChI=1S/C86H71N5O.Pt/c1-53-24-22-25-54(2)81(53)56-44-72(55-42-58(85(6,7)8)46-59(43-55)86(9,10)11)82-73(45-56)66-30-14-12-28-64(66)65-29-13-15-31-67(65)74-49-61(90-75-35-19-16-32-68(75)69-33-17-20-36-76(69)90)50-79-83(74)89(82)52-88(79)60-26-23-27-62(48-60)92-63-38-39-71-70-34-18-21-37-77(70)91(78(71)51-63)80-47-57(40-41-87-80)84(3,4)5;/h12-47,49-50H,1-11H3;/q-2;/i1D3,2D3;
InChIKeyYTBWBXJCLZMGOJ-TXHXQZCNSA-N
MW1391.66 g/mol
LogP21.84
Rot. Bonds9

About CID 171048127

CID 171048127 (PubChem CID 171048127) has the molecular formula C86H71N5OPt-2 and a molecular weight of 1391.66 g/mol.

Molecular Properties

Compound NameCID 171048127
PubChem CID171048127
Molecular FormulaC86H71N5OPt-2
Molecular Weight1391.66 g/mol
Exact Mass1390.57
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2c(c1)-c1ccccc1-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)cc3c1[n+]-2[c-]n3-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt]
InChIInChI=1S/C86H71N5O.Pt/c1-53-24-22-25-54(2)81(53)56-44-72(55-42-58(85(6,7)8)46-59(43-55)86(9,10)11)82-73(45-56)66-30-14-12-28-64(66)65-29-13-15-31-67(65)74-49-61(90-75-35-19-16-32-68(75)69-33-17-20-36-76(69)90)50-79-83(74)89(82)52-88(79)60-26-23-27-62(48-60)92-63-38-39-71-70-34-18-21-37-77(70)91(78(71)51-63)80-47-57(40-41-87-80)84(3,4)5;/h12-47,49-50H,1-11H3;/q-2;/i1D3,2D3;
InChIKeyYTBWBXJCLZMGOJ-TXHXQZCNSA-N
XLogP21.84
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001391.66
LogP ≤ 521.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171047225
CID 171047225
2-[3-[6-[2,6-bis(trideuteriomethyl)phenyl]-3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171428265
CID 171047263
CID 171047263

Frequently Asked Questions

What is the IUPAC name of CID 171048127?
The IUPAC name of CID 171048127 (CID 171048127) is not available.
What is the SMILES notation for CID 171048127?
The canonical SMILES for CID 171048127 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2c(c1)-c1ccccc1-c1ccccc1-c1cc(-n3c4ccccc4c4ccccc43)cc3c1[n+]-2[c-]n3-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt].
What is the InChIKey of CID 171048127?
The InChIKey is YTBWBXJCLZMGOJ-TXHXQZCNSA-N. The full InChI is InChI=1S/C86H71N5O.Pt/c1-53-24-22-25-54(2)81(53)56-44-72(55-42-58(85(6,7)8)46-59(43-55)86(9,10)11)82-73(45-56)66-30-14-12-28-64(66)65-29-13-15-31-67(65)74-49-61(90-75-35-19-16-32-68(75)69-33-17-20-36-76(69)90)50-79-83(74)89(82)52-88(79)60-26-23-27-62(48-60)92-63-38-39-71-70-34-18-21-37-77(70)91(78(71)51-63)80-47-57(40-41-87-80)84(3,4)5;/h12-47,49-50H,1-11H3;/q-2;/i1D3,2D3;.
What are the key properties of CID 171048127?
CID 171048127 has a molecular weight of 1391.66 g/mol, XLogP of 21.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048127 is sourced from PubChem (CID 171048127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).