CID 177075536

C62H49N4OPt-3 — CID 177075536

IUPAC—
SMILESCC(C)(C)c1cccc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c1.[Pt]
InChIInChI=1S/C62H49N4O.Pt/c1-61(2,3)41-18-13-17-40(35-41)46-26-15-27-53-49-23-9-7-21-47(49)48-22-8-10-24-50(48)54-28-16-30-56-60(54)65(59(46)53)39-64(56)43-19-14-20-44(37-43)67-45-31-32-52-51-25-11-12-29-55(51)66(57(52)38-45)58-36-42(33-34-63-58)62(4,5)6;/h7-36,39H,1-6H3;/q-3;
InChIKeyIJVMDZQLZGNLJF-UHFFFAOYSA-N
MW1061.18 g/mol
LogP16.49
Rot. Bonds5

About CID 177075536

CID 177075536 (PubChem CID 177075536) has the molecular formula C62H49N4OPt-3 and a molecular weight of 1061.18 g/mol.

Molecular Properties

Compound NameCID 177075536
PubChem CID177075536
Molecular FormulaC62H49N4OPt-3
Molecular Weight1061.18 g/mol
Exact Mass1060.36
IUPAC Name—
SMILESCC(C)(C)c1cccc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c1.[Pt]
InChIInChI=1S/C62H49N4O.Pt/c1-61(2,3)41-18-13-17-40(35-41)46-26-15-27-53-49-23-9-7-21-47(49)48-22-8-10-24-50(48)54-28-16-30-56-60(54)65(59(46)53)39-64(56)43-19-14-20-44(37-43)67-45-31-32-52-51-25-11-12-29-55(51)66(57(52)38-45)58-36-42(33-34-63-58)62(4,5)6;/h7-36,39H,1-6H3;/q-3;
InChIKeyIJVMDZQLZGNLJF-UHFFFAOYSA-N
XLogP16.49
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.18
LogP ≤ 516.49
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

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CID 177075493
CID 177075275
CID 177075275
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CID 177075757
CID 177075241
CID 177075241
CID 177075617
CID 177075617
CID 177075894
CID 177075894
CID 177075780
CID 177075780
CID 177075725
CID 177075725
CID 177075605
CID 177075605
CID 177075772
CID 177075772
CID 177075442
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CID 177075804
CID 177075804

Frequently Asked Questions

What is the IUPAC name of CID 177075536?
The IUPAC name of CID 177075536 (CID 177075536) is not available.
What is the SMILES notation for CID 177075536?
The canonical SMILES for CID 177075536 is CC(C)(C)c1cccc(-c2cccc3c4ccccc4c4ccccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)c1.[Pt].
What is the InChIKey of CID 177075536?
The InChIKey is IJVMDZQLZGNLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H49N4O.Pt/c1-61(2,3)41-18-13-17-40(35-41)46-26-15-27-53-49-23-9-7-21-47(49)48-22-8-10-24-50(48)54-28-16-30-56-60(54)65(59(46)53)39-64(56)43-19-14-20-44(37-43)67-45-31-32-52-51-25-11-12-29-55(51)66(57(52)38-45)58-36-42(33-34-63-58)62(4,5)6;/h7-36,39H,1-6H3;/q-3;.
What are the key properties of CID 177075536?
CID 177075536 has a molecular weight of 1061.18 g/mol, XLogP of 16.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075536 is sourced from PubChem (CID 177075536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).