CID 171047829

C76H59N5OPt-2 — CID 171047829

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(C(C)(C)C)cc2c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)-c1ccccc1-c1ccccc1-2.[Pt]
InChIInChI=1S/C76H59N5O.Pt/c1-47-21-19-22-48(2)72(47)65-40-50(76(6,7)8)39-63-57-27-11-9-25-55(57)56-26-10-12-28-58(56)64-43-52(80-66-32-16-13-29-59(66)60-30-14-17-33-67(60)80)44-70-74(64)79(73(63)65)46-78(70)51-23-20-24-53(42-51)82-54-35-36-62-61-31-15-18-34-68(61)81(69(62)45-54)71-41-49(37-38-77-71)75(3,4)5;/h9-41,43-44H,1-8H3;/q-2;/i1D3,2D3;
InChIKeyCRNIXSIWTAUBHV-TXHXQZCNSA-N
MW1259.46 g/mol
LogP18.88
Rot. Bonds8

About CID 171047829

CID 171047829 (PubChem CID 171047829) has the molecular formula C76H59N5OPt-2 and a molecular weight of 1259.46 g/mol.

Molecular Properties

Compound NameCID 171047829
PubChem CID171047829
Molecular FormulaC76H59N5OPt-2
Molecular Weight1259.46 g/mol
Exact Mass1258.48
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(C(C)(C)C)cc2c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)-c1ccccc1-c1ccccc1-2.[Pt]
InChIInChI=1S/C76H59N5O.Pt/c1-47-21-19-22-48(2)72(47)65-40-50(76(6,7)8)39-63-57-27-11-9-25-55(57)56-26-10-12-28-58(56)64-43-52(80-66-32-16-13-29-59(66)60-30-14-17-33-67(60)80)44-70-74(64)79(73(63)65)46-78(70)51-23-20-24-53(42-51)82-54-35-36-62-61-31-15-18-34-68(61)81(69(62)45-54)71-41-49(37-38-77-71)75(3,4)5;/h9-41,43-44H,1-8H3;/q-2;/i1D3,2D3;
InChIKeyCRNIXSIWTAUBHV-TXHXQZCNSA-N
XLogP18.88
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.46
LogP ≤ 518.88
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

CID 171048127
CID 171048127
CID 171047091
CID 171047091
CID 171048253
CID 171048253
CID 171046719
CID 171046719
CID 171047729
CID 171047729
CID 171046631
CID 171046631
CID 171047857
CID 171047857
CID 171047011
CID 171047011
CID 171046482
CID 171046482
CID 171047657
CID 171047657
CID 171047225
CID 171047225
CID 171047341
CID 171047341

Frequently Asked Questions

What is the IUPAC name of CID 171047829?
The IUPAC name of CID 171047829 (CID 171047829) is not available.
What is the SMILES notation for CID 171047829?
The canonical SMILES for CID 171047829 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(C(C)(C)C)cc2c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)-c1ccccc1-c1ccccc1-2.[Pt].
What is the InChIKey of CID 171047829?
The InChIKey is CRNIXSIWTAUBHV-TXHXQZCNSA-N. The full InChI is InChI=1S/C76H59N5O.Pt/c1-47-21-19-22-48(2)72(47)65-40-50(76(6,7)8)39-63-57-27-11-9-25-55(57)56-26-10-12-28-58(56)64-43-52(80-66-32-16-13-29-59(66)60-30-14-17-33-67(60)80)44-70-74(64)79(73(63)65)46-78(70)51-23-20-24-53(42-51)82-54-35-36-62-61-31-15-18-34-68(61)81(69(62)45-54)71-41-49(37-38-77-71)75(3,4)5;/h9-41,43-44H,1-8H3;/q-2;/i1D3,2D3;.
What are the key properties of CID 171047829?
CID 171047829 has a molecular weight of 1259.46 g/mol, XLogP of 18.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047829 is sourced from PubChem (CID 171047829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).