CID 171047585

C72H50N4O2Pt-2 — CID 171047585

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cccc(-c3ccc4oc5ccccc5c4c3)c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt]
InChIInChI=1S/C72H50N4O2.Pt/c1-44-17-14-18-45(2)69(44)47-38-62-56-24-9-7-22-54(56)53-21-6-8-23-55(53)60-28-16-27-52(46-31-34-67-61(37-46)59-26-11-13-30-66(59)78-67)70(60)75-43-74(65(39-47)71(62)75)49-19-15-20-50(41-49)77-51-32-33-58-57-25-10-12-29-63(57)76(64(58)42-51)68-40-48(35-36-73-68)72(3,4)5;/h6-40H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,9D,21D,22D,23D,24D;
InChIKeyCQIKEEDASMPWCD-MLWJXLGGSA-N
MW1212.38 g/mol
LogP18.05
Rot. Bonds8

About CID 171047585

CID 171047585 (PubChem CID 171047585) has the molecular formula C72H50N4O2Pt-2 and a molecular weight of 1212.38 g/mol.

Molecular Properties

Compound NameCID 171047585
PubChem CID171047585
Molecular FormulaC72H50N4O2Pt-2
Molecular Weight1212.38 g/mol
Exact Mass1211.45
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cccc(-c3ccc4oc5ccccc5c4c3)c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt]
InChIInChI=1S/C72H50N4O2.Pt/c1-44-17-14-18-45(2)69(44)47-38-62-56-24-9-7-22-54(56)53-21-6-8-23-55(53)60-28-16-27-52(46-31-34-67-61(37-46)59-26-11-13-30-66(59)78-67)70(60)75-43-74(65(39-47)71(62)75)49-19-15-20-50(41-49)77-51-32-33-58-57-25-10-12-29-63(57)76(64(58)42-51)68-40-48(35-36-73-68)72(3,4)5;/h6-40H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,9D,21D,22D,23D,24D;
InChIKeyCQIKEEDASMPWCD-MLWJXLGGSA-N
XLogP18.05
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001212.38
LogP ≤ 518.05
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 171047513
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CID 171046468
CID 171047619
CID 171047619
CID 171047755
CID 171047755
CID 171047001
CID 171047001
CID 171047225
CID 171047225
CID 171048154
CID 171048154
CID 168782405
CID 168782405
CID 168782383
CID 168782383
CID 171047665
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CID 171046482
CID 171046482

Frequently Asked Questions

What is the IUPAC name of CID 171047585?
The IUPAC name of CID 171047585 (CID 171047585) is not available.
What is the SMILES notation for CID 171047585?
The canonical SMILES for CID 171047585 is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1cccc(-c3ccc4oc5ccccc5c4c3)c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4c(C([2H])([2H])[2H])cccc4C([2H])([2H])[2H])cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt].
What is the InChIKey of CID 171047585?
The InChIKey is CQIKEEDASMPWCD-MLWJXLGGSA-N. The full InChI is InChI=1S/C72H50N4O2.Pt/c1-44-17-14-18-45(2)69(44)47-38-62-56-24-9-7-22-54(56)53-21-6-8-23-55(53)60-28-16-27-52(46-31-34-67-61(37-46)59-26-11-13-30-66(59)78-67)70(60)75-43-74(65(39-47)71(62)75)49-19-15-20-50(41-49)77-51-32-33-58-57-25-10-12-29-63(57)76(64(58)42-51)68-40-48(35-36-73-68)72(3,4)5;/h6-40H,1-5H3;/q-2;/i1D3,2D3,6D,7D,8D,9D,21D,22D,23D,24D;.
What are the key properties of CID 171047585?
CID 171047585 has a molecular weight of 1212.38 g/mol, XLogP of 18.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047585 is sourced from PubChem (CID 171047585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).