CID 171046631

C86H71N5OPt-2 — CID 171046631

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c31)-c1ccccc1-c1ccccc1-2.[Pt]
InChIInChI=1S/C86H71N5O.Pt/c1-53-24-22-25-54(2)81(53)57-45-73-67-31-15-13-29-65(67)64-28-12-14-30-66(64)72-44-56(55-42-59(85(6,7)8)48-60(43-55)86(9,10)11)46-78-82(72)89(83(73)79(47-57)90-74-35-19-16-32-68(74)69-33-17-20-36-75(69)90)52-88(78)61-26-23-27-62(50-61)92-63-38-39-71-70-34-18-21-37-76(70)91(77(71)51-63)80-49-58(40-41-87-80)84(3,4)5;/h12-49H,1-11H3;/q-2;/i1D3,2D3;
InChIKeyZINYJKQRUUIUEI-TXHXQZCNSA-N
MW1391.66 g/mol
LogP21.84
Rot. Bonds9

About CID 171046631

CID 171046631 (PubChem CID 171046631) has the molecular formula C86H71N5OPt-2 and a molecular weight of 1391.66 g/mol.

Molecular Properties

Compound NameCID 171046631
PubChem CID171046631
Molecular FormulaC86H71N5OPt-2
Molecular Weight1391.66 g/mol
Exact Mass1390.57
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c31)-c1ccccc1-c1ccccc1-2.[Pt]
InChIInChI=1S/C86H71N5O.Pt/c1-53-24-22-25-54(2)81(53)57-45-73-67-31-15-13-29-65(67)64-28-12-14-30-66(64)72-44-56(55-42-59(85(6,7)8)48-60(43-55)86(9,10)11)46-78-82(72)89(83(73)79(47-57)90-74-35-19-16-32-68(74)69-33-17-20-36-75(69)90)52-88(78)61-26-23-27-62(50-61)92-63-38-39-71-70-34-18-21-37-76(70)91(77(71)51-63)80-49-58(40-41-87-80)84(3,4)5;/h12-49H,1-11H3;/q-2;/i1D3,2D3;
InChIKeyZINYJKQRUUIUEI-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 171047091

Frequently Asked Questions

What is the IUPAC name of CID 171046631?
The IUPAC name of CID 171046631 (CID 171046631) is not available.
What is the SMILES notation for CID 171046631?
The canonical SMILES for CID 171046631 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c31)-c1ccccc1-c1ccccc1-2.[Pt].
What is the InChIKey of CID 171046631?
The InChIKey is ZINYJKQRUUIUEI-TXHXQZCNSA-N. The full InChI is InChI=1S/C86H71N5O.Pt/c1-53-24-22-25-54(2)81(53)57-45-73-67-31-15-13-29-65(67)64-28-12-14-30-66(64)72-44-56(55-42-59(85(6,7)8)48-60(43-55)86(9,10)11)46-78-82(72)89(83(73)79(47-57)90-74-35-19-16-32-68(74)69-33-17-20-36-75(69)90)52-88(78)61-26-23-27-62(50-61)92-63-38-39-71-70-34-18-21-37-76(70)91(77(71)51-63)80-49-58(40-41-87-80)84(3,4)5;/h12-49H,1-11H3;/q-2;/i1D3,2D3;.
What are the key properties of CID 171046631?
CID 171046631 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 171046631 is sourced from PubChem (CID 171046631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).