CID 171047011

C76H58N4O2Pt-2 — CID 171047011

IUPAC—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2ccc3oc4ccccc4c3c2)c2c(c1)-c1ccccc1-c1ccccc1-c1cc(C(C)(C)C)cc3c1[n+]-2[c-]n3-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt]
InChIInChI=1S/C76H58N4O2.Pt/c1-46-19-17-20-47(2)72(46)49-38-62(48-31-34-70-63(37-48)61-28-14-16-30-69(61)82-70)73-64(39-49)57-25-11-9-23-55(57)56-24-10-12-26-58(56)65-40-51(76(6,7)8)41-68-74(65)79(73)45-78(68)52-21-18-22-53(43-52)81-54-32-33-60-59-27-13-15-29-66(59)80(67(60)44-54)71-42-50(35-36-77-71)75(3,4)5;/h9-42H,1-8H3;/q-2;/i1D3,2D3;
InChIKeyOQHWDYZIUQRMRS-TXHXQZCNSA-N
MW1260.44 g/mol
LogP19.35
Rot. Bonds8

About CID 171047011

CID 171047011 (PubChem CID 171047011) has the molecular formula C76H58N4O2Pt-2 and a molecular weight of 1260.44 g/mol.

Molecular Properties

Compound NameCID 171047011
PubChem CID171047011
Molecular FormulaC76H58N4O2Pt-2
Molecular Weight1260.44 g/mol
Exact Mass1259.46
IUPAC Name—
SMILES[2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2ccc3oc4ccccc4c3c2)c2c(c1)-c1ccccc1-c1ccccc1-c1cc(C(C)(C)C)cc3c1[n+]-2[c-]n3-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt]
InChIInChI=1S/C76H58N4O2.Pt/c1-46-19-17-20-47(2)72(46)49-38-62(48-31-34-70-63(37-48)61-28-14-16-30-69(61)82-70)73-64(39-49)57-25-11-9-23-55(57)56-24-10-12-26-58(56)65-40-51(76(6,7)8)41-68-74(65)79(73)45-78(68)52-21-18-22-53(43-52)81-54-32-33-60-59-27-13-15-29-66(59)80(67(60)44-54)71-42-50(35-36-77-71)75(3,4)5;/h9-42H,1-8H3;/q-2;/i1D3,2D3;
InChIKeyOQHWDYZIUQRMRS-TXHXQZCNSA-N
XLogP19.35
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.44
LogP ≤ 519.35
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'}

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Related Compounds

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CID 171047001
CID 171047001
CID 171046631
CID 171046631
CID 171047829
CID 171047829
CID 171047513
CID 171047513
CID 171047755
CID 171047755
CID 171046482
CID 171046482
CID 171047619
CID 171047619
CID 171047657
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CID 168782405

Frequently Asked Questions

What is the IUPAC name of CID 171047011?
The IUPAC name of CID 171047011 (CID 171047011) is not available.
What is the SMILES notation for CID 171047011?
The canonical SMILES for CID 171047011 is [2H]C([2H])([2H])c1cccc(C([2H])([2H])[2H])c1-c1cc(-c2ccc3oc4ccccc4c3c2)c2c(c1)-c1ccccc1-c1ccccc1-c1cc(C(C)(C)C)cc3c1[n+]-2[c-]n3-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt].
What is the InChIKey of CID 171047011?
The InChIKey is OQHWDYZIUQRMRS-TXHXQZCNSA-N. The full InChI is InChI=1S/C76H58N4O2.Pt/c1-46-19-17-20-47(2)72(46)49-38-62(48-31-34-70-63(37-48)61-28-14-16-30-69(61)82-70)73-64(39-49)57-25-11-9-23-55(57)56-24-10-12-26-58(56)65-40-51(76(6,7)8)41-68-74(65)79(73)45-78(68)52-21-18-22-53(43-52)81-54-32-33-60-59-27-13-15-29-66(59)80(67(60)44-54)71-42-50(35-36-77-71)75(3,4)5;/h9-42H,1-8H3;/q-2;/i1D3,2D3;.
What are the key properties of CID 171047011?
CID 171047011 has a molecular weight of 1260.44 g/mol, XLogP of 19.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047011 is sourced from PubChem (CID 171047011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).