CID 171047675

C82H54N6OPt-2 — CID 171047675

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C82H54N6O.Pt/c1-82(2,3)53-44-45-83-78(46-53)88-74-40-18-13-32-65(74)66-43-42-57(50-76(66)88)89-56-25-19-24-54(47-56)84-51-85-80-68(35-21-41-75(80)87-72-38-16-11-30-63(72)64-31-12-17-39-73(64)87)79-58(52-22-5-4-6-23-52)33-20-34-67(79)59-26-7-8-27-60(59)69-48-55(49-77(84)81(69)85)86-70-36-14-9-28-61(70)62-29-10-15-37-71(62)86;/h4-46,48-49H,1-3H3;/q-2;/i4D,5D,6D,22D,23D;
InChIKeyRIQFEVGPTFLEMW-PWFUCGKFSA-N
MW1339.48 g/mol
LogP20.06
Rot. Bonds7

About CID 171047675

CID 171047675 (PubChem CID 171047675) has the molecular formula C82H54N6OPt-2 and a molecular weight of 1339.48 g/mol.

Molecular Properties

Compound NameCID 171047675
PubChem CID171047675
Molecular FormulaC82H54N6OPt-2
Molecular Weight1339.48 g/mol
Exact Mass1338.43
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C82H54N6O.Pt/c1-82(2,3)53-44-45-83-78(46-53)88-74-40-18-13-32-65(74)66-43-42-57(50-76(66)88)89-56-25-19-24-54(47-56)84-51-85-80-68(35-21-41-75(80)87-72-38-16-11-30-63(72)64-31-12-17-39-73(64)87)79-58(52-22-5-4-6-23-52)33-20-34-67(79)59-26-7-8-27-60(59)69-48-55(49-77(84)81(69)85)86-70-36-14-9-28-61(70)62-29-10-15-37-71(62)86;/h4-46,48-49H,1-3H3;/q-2;/i4D,5D,6D,22D,23D;
InChIKeyRIQFEVGPTFLEMW-PWFUCGKFSA-N
XLogP20.06
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.48
LogP ≤ 520.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 171047665
CID 171047665
CID 171048025
CID 171048025
CID 171047225
CID 171047225
CID 171047513
CID 171047513
CID 171047857
CID 171047857
CID 171047289
CID 171047289
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CID 171047729
CID 171047729

Frequently Asked Questions

What is the IUPAC name of CID 171047675?
The IUPAC name of CID 171047675 (CID 171047675) is not available.
What is the SMILES notation for CID 171047675?
The canonical SMILES for CID 171047675 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-n4c5ccccc5c5ccccc54)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-n5c6ccccc6c6ccccc65)cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171047675?
The InChIKey is RIQFEVGPTFLEMW-PWFUCGKFSA-N. The full InChI is InChI=1S/C82H54N6O.Pt/c1-82(2,3)53-44-45-83-78(46-53)88-74-40-18-13-32-65(74)66-43-42-57(50-76(66)88)89-56-25-19-24-54(47-56)84-51-85-80-68(35-21-41-75(80)87-72-38-16-11-30-63(72)64-31-12-17-39-73(64)87)79-58(52-22-5-4-6-23-52)33-20-34-67(79)59-26-7-8-27-60(59)69-48-55(49-77(84)81(69)85)86-70-36-14-9-28-61(70)62-29-10-15-37-71(62)86;/h4-46,48-49H,1-3H3;/q-2;/i4D,5D,6D,22D,23D;.
What are the key properties of CID 171047675?
CID 171047675 has a molecular weight of 1339.48 g/mol, XLogP of 20.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047675 is sourced from PubChem (CID 171047675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).