CID 171047657

C84H73N5OPt-2 — CID 171047657

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(C(C)(C)C)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt]
InChIInChI=1S/C84H73N5O.Pt/c1-51-23-21-24-52(2)78(51)53-41-67-66-49-70-69(83(9,10)38-39-84(70,11)12)48-65(66)59-27-13-14-28-60(59)68-43-55(82(6,7)8)44-75-79(68)87(80(67)76(42-53)88-71-32-18-15-29-61(71)62-30-16-19-33-72(62)88)50-86(75)56-25-22-26-57(46-56)90-58-35-36-64-63-31-17-20-34-73(63)89(74(64)47-58)77-45-54(37-40-85-77)81(3,4)5;/h13-37,40-45,48-49H,38-39H2,1-12H3;/q-2;/i1D3,2D3;
InChIKeyRWDVLGJLXYJZTA-TXHXQZCNSA-N
MW1369.66 g/mol
LogP21.23
Rot. Bonds8

About CID 171047657

CID 171047657 (PubChem CID 171047657) has the molecular formula C84H73N5OPt-2 and a molecular weight of 1369.66 g/mol.

Molecular Properties

Compound NameCID 171047657
PubChem CID171047657
Molecular FormulaC84H73N5OPt-2
Molecular Weight1369.66 g/mol
Exact Mass1368.59
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(C(C)(C)C)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt]
InChIInChI=1S/C84H73N5O.Pt/c1-51-23-21-24-52(2)78(51)53-41-67-66-49-70-69(83(9,10)38-39-84(70,11)12)48-65(66)59-27-13-14-28-60(59)68-43-55(82(6,7)8)44-75-79(68)87(80(67)76(42-53)88-71-32-18-15-29-61(71)62-30-16-19-33-72(62)88)50-86(75)56-25-22-26-57(46-56)90-58-35-36-64-63-31-17-20-34-73(63)89(74(64)47-58)77-45-54(37-40-85-77)81(3,4)5;/h13-37,40-45,48-49H,38-39H2,1-12H3;/q-2;/i1D3,2D3;
InChIKeyRWDVLGJLXYJZTA-TXHXQZCNSA-N
XLogP21.23
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001369.66
LogP ≤ 521.23
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'}

Analyze CID 171047657 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 171048253
CID 171048253
CID 171046631
CID 171046631
CID 171046979
CID 171046979
CID 171046719
CID 171046719
CID 171047649
CID 171047649
CID 171047719
CID 171047719
CID 171047947
CID 171047947
CID 171047001
CID 171047001
CID 171048127
CID 171048127
CID 171047341
CID 171047341
CID 171046468
CID 171046468
CID 171047011
CID 171047011

Frequently Asked Questions

What is the IUPAC name of CID 171047657?
The IUPAC name of CID 171047657 (CID 171047657) is not available.
What is the SMILES notation for CID 171047657?
The canonical SMILES for CID 171047657 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc2c(c(-n3c4ccccc4c4ccccc43)c1)-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(C(C)(C)C)cc(c31)-c1ccccc1-c1cc3c(cc1-2)C(C)(C)CCC3(C)C.[Pt].
What is the InChIKey of CID 171047657?
The InChIKey is RWDVLGJLXYJZTA-TXHXQZCNSA-N. The full InChI is InChI=1S/C84H73N5O.Pt/c1-51-23-21-24-52(2)78(51)53-41-67-66-49-70-69(83(9,10)38-39-84(70,11)12)48-65(66)59-27-13-14-28-60(59)68-43-55(82(6,7)8)44-75-79(68)87(80(67)76(42-53)88-71-32-18-15-29-61(71)62-30-16-19-33-72(62)88)50-86(75)56-25-22-26-57(46-56)90-58-35-36-64-63-31-17-20-34-73(63)89(74(64)47-58)77-45-54(37-40-85-77)81(3,4)5;/h13-37,40-45,48-49H,38-39H2,1-12H3;/q-2;/i1D3,2D3;.
What are the key properties of CID 171047657?
CID 171047657 has a molecular weight of 1369.66 g/mol, XLogP of 21.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047657 is sourced from PubChem (CID 171047657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).