CID 177075846

C64H53N4OPt-3 — CID 177075846

IUPAC—
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C([2H])([2H])C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C64H53N4O.Pt/c1-41-33-43(36-44(34-41)64(5,6)7)48-24-15-25-55-51-21-10-8-19-49(51)50-20-9-11-22-52(50)56-26-16-28-58-62(56)67(61(48)55)40-66(58)45-17-14-18-46(37-45)69-47-29-30-54-53-23-12-13-27-57(53)68(59(54)38-47)60-35-42(31-32-65-60)39-63(2,3)4;/h8-36,40H,39H2,1-7H3;/q-3;/i1D3,39D2;
InChIKeyBMMRITJJLXNGIZ-ZSWJFUTBSA-N
MW1094.26 g/mol
LogP17.09
Rot. Bonds7

About CID 177075846

CID 177075846 (PubChem CID 177075846) has the molecular formula C64H53N4OPt-3 and a molecular weight of 1094.26 g/mol.

Molecular Properties

Compound NameCID 177075846
PubChem CID177075846
Molecular FormulaC64H53N4OPt-3
Molecular Weight1094.26 g/mol
Exact Mass1093.42
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C([2H])([2H])C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C64H53N4O.Pt/c1-41-33-43(36-44(34-41)64(5,6)7)48-24-15-25-55-51-21-10-8-19-49(51)50-20-9-11-22-52(50)56-26-16-28-58-62(56)67(61(48)55)40-66(58)45-17-14-18-46(37-45)69-47-29-30-54-53-23-12-13-27-57(53)68(59(54)38-47)60-35-42(31-32-65-60)39-63(2,3)4;/h8-36,40H,39H2,1-7H3;/q-3;/i1D3,39D2;
InChIKeyBMMRITJJLXNGIZ-ZSWJFUTBSA-N
XLogP17.09
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.26
LogP ≤ 517.09
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 177075524
CID 177075524
CID 177075965
CID 177075965
CID 177075493
CID 177075493
CID 177075241
CID 177075241
CID 177075536
CID 177075536
CID 177075275
CID 177075275
CID 177075780
CID 177075780
CID 177075725
CID 177075725
CID 177075605
CID 177075605
CID 177075617
CID 177075617
CID 177075894
CID 177075894
CID 177075757
CID 177075757

Frequently Asked Questions

What is the IUPAC name of CID 177075846?
The IUPAC name of CID 177075846 (CID 177075846) is not available.
What is the SMILES notation for CID 177075846?
The canonical SMILES for CID 177075846 is [2H]C([2H])([2H])c1cc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C([2H])([2H])C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 177075846?
The InChIKey is BMMRITJJLXNGIZ-ZSWJFUTBSA-N. The full InChI is InChI=1S/C64H53N4O.Pt/c1-41-33-43(36-44(34-41)64(5,6)7)48-24-15-25-55-51-21-10-8-19-49(51)50-20-9-11-22-52(50)56-26-16-28-58-62(56)67(61(48)55)40-66(58)45-17-14-18-46(37-45)69-47-29-30-54-53-23-12-13-27-57(53)68(59(54)38-47)60-35-42(31-32-65-60)39-63(2,3)4;/h8-36,40H,39H2,1-7H3;/q-3;/i1D3,39D2;.
What are the key properties of CID 177075846?
CID 177075846 has a molecular weight of 1094.26 g/mol, XLogP of 17.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075846 is sourced from PubChem (CID 177075846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).