CID 177075965

C71H67N4OPt-3 — CID 177075965

IUPAC—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4cccc(C([2H])([2H])C(C)(C)C)c4c4ccccc4c4cccc5c4n(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/C71H67N4O.Pt/c1-68(2,3)43-45-21-17-28-58-60-29-19-27-53(46-37-48(70(7,8)9)39-49(38-46)71(10,11)12)66(60)74-44-73(62-32-20-30-59(67(62)74)54-24-13-14-26-57(54)65(45)58)50-22-18-23-51(41-50)76-52-33-34-56-55-25-15-16-31-61(55)75(63(56)42-52)64-40-47(35-36-72-64)69(4,5)6;/h13-40,44H,43H2,1-12H3;/q-3;/i7D3,8D3,9D3,43D2;
InChIKeyYJCGPSXJIXYMIW-OFLZQICCSA-N
MW1198.49 g/mol
LogP19.37
Rot. Bonds6

About CID 177075965

CID 177075965 (PubChem CID 177075965) has the molecular formula C71H67N4OPt-3 and a molecular weight of 1198.49 g/mol.

Molecular Properties

Compound NameCID 177075965
PubChem CID177075965
Molecular FormulaC71H67N4OPt-3
Molecular Weight1198.49 g/mol
Exact Mass1197.57
IUPAC Name—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4cccc(C([2H])([2H])C(C)(C)C)c4c4ccccc4c4cccc5c4n(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/C71H67N4O.Pt/c1-68(2,3)43-45-21-17-28-58-60-29-19-27-53(46-37-48(70(7,8)9)39-49(38-46)71(10,11)12)66(60)74-44-73(62-32-20-30-59(67(62)74)54-24-13-14-26-57(54)65(45)58)50-22-18-23-51(41-50)76-52-33-34-56-55-25-15-16-31-61(55)75(63(56)42-52)64-40-47(35-36-72-64)69(4,5)6;/h13-40,44H,43H2,1-12H3;/q-3;/i7D3,8D3,9D3,43D2;
InChIKeyYJCGPSXJIXYMIW-OFLZQICCSA-N
XLogP19.37
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.49
LogP ≤ 519.37
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 177075265
CID 177075265
CID 177075898
CID 177075898
CID 177075241
CID 177075241
CID 177075725
CID 177075725
CID 177075780
CID 177075780
CID 177075605
CID 177075605
CID 177075485
CID 177075485
CID 177075894
CID 177075894
CID 177075493
CID 177075493
CID 177075804
CID 177075804
CID 177075524
CID 177075524
CID 177075424
CID 177075424

Frequently Asked Questions

What is the IUPAC name of CID 177075965?
The IUPAC name of CID 177075965 (CID 177075965) is not available.
What is the SMILES notation for CID 177075965?
The canonical SMILES for CID 177075965 is [2H]C([2H])([2H])C(c1cc(-c2cccc3c4cccc(C([2H])([2H])C(C)(C)C)c4c4ccccc4c4cccc5c4n(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 177075965?
The InChIKey is YJCGPSXJIXYMIW-OFLZQICCSA-N. The full InChI is InChI=1S/C71H67N4O.Pt/c1-68(2,3)43-45-21-17-28-58-60-29-19-27-53(46-37-48(70(7,8)9)39-49(38-46)71(10,11)12)66(60)74-44-73(62-32-20-30-59(67(62)74)54-24-13-14-26-57(54)65(45)58)50-22-18-23-51(41-50)76-52-33-34-56-55-25-15-16-31-61(55)75(63(56)42-52)64-40-47(35-36-72-64)69(4,5)6;/h13-40,44H,43H2,1-12H3;/q-3;/i7D3,8D3,9D3,43D2;.
What are the key properties of CID 177075965?
CID 177075965 has a molecular weight of 1198.49 g/mol, XLogP of 19.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075965 is sourced from PubChem (CID 177075965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).