CID 177075442

C69H63N4OPt-3 — CID 177075442

IUPAC—
SMILES[2H]C(C)(C)c1cc(-c2cccc3c4ccccc4c4cc(C(C)(C)C)ccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C69H63N4O.Pt/c1-43(2)44-35-45(37-48(36-44)69(9,10)11)52-24-17-25-58-53-21-12-13-22-54(53)60-38-46(67(3,4)5)29-31-55(60)59-26-18-28-62-66(59)72(65(52)58)42-71(62)49-19-16-20-50(40-49)74-51-30-32-57-56-23-14-15-27-61(56)73(63(57)41-51)64-39-47(33-34-70-64)68(6,7)8;/h12-39,42-43H,1-11H3;/q-3;/i43D;
InChIKeyNLQCLYNPWQBWHV-BGUJPJHZSA-N
MW1160.37 g/mol
LogP18.91
Rot. Bonds6

About CID 177075442

CID 177075442 (PubChem CID 177075442) has the molecular formula C69H63N4OPt-3 and a molecular weight of 1160.37 g/mol.

Molecular Properties

Compound NameCID 177075442
PubChem CID177075442
Molecular FormulaC69H63N4OPt-3
Molecular Weight1160.37 g/mol
Exact Mass1159.47
IUPAC Name—
SMILES[2H]C(C)(C)c1cc(-c2cccc3c4ccccc4c4cc(C(C)(C)C)ccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C69H63N4O.Pt/c1-43(2)44-35-45(37-48(36-44)69(9,10)11)52-24-17-25-58-53-21-12-13-22-54(53)60-38-46(67(3,4)5)29-31-55(60)59-26-18-28-62-66(59)72(65(52)58)42-71(62)49-19-16-20-50(40-49)74-51-30-32-57-56-23-14-15-27-61(56)73(63(57)41-51)64-39-47(33-34-70-64)68(6,7)8;/h12-39,42-43H,1-11H3;/q-3;/i43D;
InChIKeyNLQCLYNPWQBWHV-BGUJPJHZSA-N
XLogP18.91
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.37
LogP ≤ 518.91
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 177075617
CID 177075617
CID 177075493
CID 177075493
CID 177075184
CID 177075184
CID 177075275
CID 177075275
CID 177075241
CID 177075241
CID 177075485
CID 177075485
CID 177075536
CID 177075536
CID 177075757
CID 177075757
CID 177075725
CID 177075725
CID 177075605
CID 177075605
CID 177075894
CID 177075894
CID 177075780
CID 177075780

Frequently Asked Questions

What is the IUPAC name of CID 177075442?
The IUPAC name of CID 177075442 (CID 177075442) is not available.
What is the SMILES notation for CID 177075442?
The canonical SMILES for CID 177075442 is [2H]C(C)(C)c1cc(-c2cccc3c4ccccc4c4cc(C(C)(C)C)ccc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 177075442?
The InChIKey is NLQCLYNPWQBWHV-BGUJPJHZSA-N. The full InChI is InChI=1S/C69H63N4O.Pt/c1-43(2)44-35-45(37-48(36-44)69(9,10)11)52-24-17-25-58-53-21-12-13-22-54(53)60-38-46(67(3,4)5)29-31-55(60)59-26-18-28-62-66(59)72(65(52)58)42-71(62)49-19-16-20-50(40-49)74-51-30-32-57-56-23-14-15-27-61(56)73(63(57)41-51)64-39-47(33-34-70-64)68(6,7)8;/h12-39,42-43H,1-11H3;/q-3;/i43D;.
What are the key properties of CID 177075442?
CID 177075442 has a molecular weight of 1160.37 g/mol, XLogP of 18.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075442 is sourced from PubChem (CID 177075442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).