CID 171047001

C80H64N4O2Pt-2 — CID 171047001

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cccc2c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt]
InChIInChI=1S/C80H64N4O2.Pt/c1-48-19-16-20-49(2)75(48)62-28-18-27-61-64-46-68-67(79(6,7)36-37-80(68,8)9)45-63(64)56-23-10-11-24-57(56)66-40-51(50-31-34-73-65(39-50)60-26-13-15-30-72(60)86-73)41-71-77(66)83(76(61)62)47-82(71)53-21-17-22-54(43-53)85-55-32-33-59-58-25-12-14-29-69(58)84(70(59)44-55)74-42-52(35-38-81-74)78(3,4)5;/h10-35,38-42,45-46H,36-37H2,1-9H3;/q-2;/i1D3,2D3;
InChIKeyHGYRUMLUWDUSIJ-TXHXQZCNSA-N
MW1314.53 g/mol
LogP20.40
Rot. Bonds8

About CID 171047001

CID 171047001 (PubChem CID 171047001) has the molecular formula C80H64N4O2Pt-2 and a molecular weight of 1314.53 g/mol.

Molecular Properties

Compound NameCID 171047001
PubChem CID171047001
Molecular FormulaC80H64N4O2Pt-2
Molecular Weight1314.53 g/mol
Exact Mass1313.51
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cccc2c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt]
InChIInChI=1S/C80H64N4O2.Pt/c1-48-19-16-20-49(2)75(48)62-28-18-27-61-64-46-68-67(79(6,7)36-37-80(68,8)9)45-63(64)56-23-10-11-24-57(56)66-40-51(50-31-34-73-65(39-50)60-26-13-15-30-72(60)86-73)41-71-77(66)83(76(61)62)47-82(71)53-21-17-22-54(43-53)85-55-32-33-59-58-25-12-14-29-69(58)84(70(59)44-55)74-42-52(35-38-81-74)78(3,4)5;/h10-35,38-42,45-46H,36-37H2,1-9H3;/q-2;/i1D3,2D3;
InChIKeyHGYRUMLUWDUSIJ-TXHXQZCNSA-N
XLogP20.40
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001314.53
LogP ≤ 520.40
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 171046468
CID 171048029
CID 171048029
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CID 171048091
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CID 171046719
CID 171048253
CID 171048253
CID 171047011
CID 171047011
CID 171047585
CID 171047585
CID 171047657
CID 171047657
CID 171047649
CID 171047649
CID 171046482
CID 171046482
CID 171047923
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CID 171047513
CID 171047513

Frequently Asked Questions

What is the IUPAC name of CID 171047001?
The IUPAC name of CID 171047001 (CID 171047001) is not available.
What is the SMILES notation for CID 171047001?
The canonical SMILES for CID 171047001 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cccc2c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4ccc5oc6ccccc6c5c4)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt].
What is the InChIKey of CID 171047001?
The InChIKey is HGYRUMLUWDUSIJ-TXHXQZCNSA-N. The full InChI is InChI=1S/C80H64N4O2.Pt/c1-48-19-16-20-49(2)75(48)62-28-18-27-61-64-46-68-67(79(6,7)36-37-80(68,8)9)45-63(64)56-23-10-11-24-57(56)66-40-51(50-31-34-73-65(39-50)60-26-13-15-30-72(60)86-73)41-71-77(66)83(76(61)62)47-82(71)53-21-17-22-54(43-53)85-55-32-33-59-58-25-12-14-29-69(58)84(70(59)44-55)74-42-52(35-38-81-74)78(3,4)5;/h10-35,38-42,45-46H,36-37H2,1-9H3;/q-2;/i1D3,2D3;.
What are the key properties of CID 171047001?
CID 171047001 has a molecular weight of 1314.53 g/mol, XLogP of 20.40, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047001 is sourced from PubChem (CID 171047001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).