CID 171046482

C68H52N4OPt-2 — CID 171046482

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)-c1cccc(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cccc(c31)-c1ccccc1-2.[Pt]
InChIInChI=1S/C68H52N4O.Pt/c1-42-17-12-18-43(2)64(42)46-31-33-53-51-23-8-9-24-52(51)56-27-16-30-61-67(56)71(66-57(59(53)37-46)26-15-28-58(66)65-44(3)19-13-20-45(65)4)41-70(61)48-21-14-22-49(39-48)73-50-32-34-55-54-25-10-11-29-60(54)72(62(55)40-50)63-38-47(35-36-69-63)68(5,6)7;/h8-38H,1-7H3;/q-2;/i1D3,2D3,3D3,4D3;
InChIKeyBQUJWQGKFMFPFN-KXWZVCIVSA-N
MW1148.34 g/mol
LogP16.77
Rot. Bonds10

About CID 171046482

CID 171046482 (PubChem CID 171046482) has the molecular formula C68H52N4OPt-2 and a molecular weight of 1148.34 g/mol.

Molecular Properties

Compound NameCID 171046482
PubChem CID171046482
Molecular FormulaC68H52N4OPt-2
Molecular Weight1148.34 g/mol
Exact Mass1147.46
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)-c1cccc(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cccc(c31)-c1ccccc1-2.[Pt]
InChIInChI=1S/C68H52N4O.Pt/c1-42-17-12-18-43(2)64(42)46-31-33-53-51-23-8-9-24-52(51)56-27-16-30-61-67(56)71(66-57(59(53)37-46)26-15-28-58(66)65-44(3)19-13-20-45(65)4)41-70(61)48-21-14-22-49(39-48)73-50-32-34-55-54-25-10-11-29-60(54)72(62(55)40-50)63-38-47(35-36-69-63)68(5,6)7;/h8-38H,1-7H3;/q-2;/i1D3,2D3,3D3,4D3;
InChIKeyBQUJWQGKFMFPFN-KXWZVCIVSA-N
XLogP16.77
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.34
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of CID 171046482?
The IUPAC name of CID 171046482 (CID 171046482) is not available.
What is the SMILES notation for CID 171046482?
The canonical SMILES for CID 171046482 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1ccc2c(c1)-c1cccc(-c3c(C([2H])([2H])[2H])cccc3C([2H])([2H])[2H])c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cccc(c31)-c1ccccc1-2.[Pt].
What is the InChIKey of CID 171046482?
The InChIKey is BQUJWQGKFMFPFN-KXWZVCIVSA-N. The full InChI is InChI=1S/C68H52N4O.Pt/c1-42-17-12-18-43(2)64(42)46-31-33-53-51-23-8-9-24-52(51)56-27-16-30-61-67(56)71(66-57(59(53)37-46)26-15-28-58(66)65-44(3)19-13-20-45(65)4)41-70(61)48-21-14-22-49(39-48)73-50-32-34-55-54-25-10-11-29-60(54)72(62(55)40-50)63-38-47(35-36-69-63)68(5,6)7;/h8-38H,1-7H3;/q-2;/i1D3,2D3,3D3,4D3;.
What are the key properties of CID 171046482?
CID 171046482 has a molecular weight of 1148.34 g/mol, XLogP of 16.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046482 is sourced from PubChem (CID 171046482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).