CID 177075241

C70H65N4OPt-3 — CID 177075241

IUPAC—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccc(C(C)(C)C)cc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C70H65N4O.Pt/c1-67(2,3)45-30-32-55-53-22-13-14-23-54(53)58-26-18-25-52(44-36-47(69(7,8)9)38-48(37-44)70(10,11)12)65(58)73-43-72(62-29-19-27-59(66(62)73)60(55)39-45)49-20-17-21-50(41-49)75-51-31-33-57-56-24-15-16-28-61(56)74(63(57)42-51)64-40-46(34-35-71-64)68(4,5)6;/h13-40,43H,1-12H3;/q-3;/i7D3,8D3,9D3;
InChIKeyBTIZFZUCMCPQAS-VICRCVDCSA-N
MW1182.45 g/mol
LogP19.08
Rot. Bonds5

About CID 177075241

CID 177075241 (PubChem CID 177075241) has the molecular formula C70H65N4OPt-3 and a molecular weight of 1182.45 g/mol.

Molecular Properties

Compound NameCID 177075241
PubChem CID177075241
Molecular FormulaC70H65N4OPt-3
Molecular Weight1182.45 g/mol
Exact Mass1181.54
IUPAC Name—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccc(C(C)(C)C)cc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C70H65N4O.Pt/c1-67(2,3)45-30-32-55-53-22-13-14-23-54(53)58-26-18-25-52(44-36-47(69(7,8)9)38-48(37-44)70(10,11)12)65(58)73-43-72(62-29-19-27-59(66(62)73)60(55)39-45)49-20-17-21-50(41-49)75-51-31-33-57-56-24-15-16-28-61(56)74(63(57)42-51)64-40-46(34-35-71-64)68(4,5)6;/h13-40,43H,1-12H3;/q-3;/i7D3,8D3,9D3;
InChIKeyBTIZFZUCMCPQAS-VICRCVDCSA-N
XLogP19.08
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001182.45
LogP ≤ 519.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

CID 177075493
CID 177075493
CID 177075725
CID 177075725
CID 177075605
CID 177075605
CID 177075275
CID 177075275
CID 177075894
CID 177075894
CID 177075780
CID 177075780
CID 177075804
CID 177075804
CID 177075424
CID 177075424
CID 177075485
CID 177075485
CID 177075757
CID 177075757
CID 177075442
CID 177075442
CID 177075965
CID 177075965

Frequently Asked Questions

What is the IUPAC name of CID 177075241?
The IUPAC name of CID 177075241 (CID 177075241) is not available.
What is the SMILES notation for CID 177075241?
The canonical SMILES for CID 177075241 is [2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccc(C(C)(C)C)cc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt].
What is the InChIKey of CID 177075241?
The InChIKey is BTIZFZUCMCPQAS-VICRCVDCSA-N. The full InChI is InChI=1S/C70H65N4O.Pt/c1-67(2,3)45-30-32-55-53-22-13-14-23-54(53)58-26-18-25-52(44-36-47(69(7,8)9)38-48(37-44)70(10,11)12)65(58)73-43-72(62-29-19-27-59(66(62)73)60(55)39-45)49-20-17-21-50(41-49)75-51-31-33-57-56-24-15-16-28-61(56)74(63(57)42-51)64-40-46(34-35-71-64)68(4,5)6;/h13-40,43H,1-12H3;/q-3;/i7D3,8D3,9D3;.
What are the key properties of CID 177075241?
CID 177075241 has a molecular weight of 1182.45 g/mol, XLogP of 19.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075241 is sourced from PubChem (CID 177075241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).