CID 177075524

C77H71N4OPt-3 — CID 177075524

IUPAC—
SMILES[2H]C([2H])(c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]n6c7c(-c8cc(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc(C(C)(C)C)c8)cccc7c7ccccc7c7ccccc7c7cccc5c76)ccc4)ccc3c3ccccc32)c1)C(C)(C)C.[Pt]
InChIInChI=1S/C77H71N4O.Pt/c1-74(2,3)47-49-36-37-78-71(38-49)81-68-32-18-17-28-64(68)65-35-34-58(46-70(65)81)82-57-23-19-22-56(45-57)79-48-80-72-59(52-39-50(40-53(43-52)75(4,5)6)51-41-54(76(7,8)9)44-55(42-51)77(10,11)12)29-20-30-66(72)62-26-15-13-24-60(62)61-25-14-16-27-63(61)67-31-21-33-69(79)73(67)80;/h13-44,48H,47H2,1-12H3;/q-3;/i47D2;
InChIKeyWNVIMDLZJNNBKG-CJIIATODSA-N
MW1265.53 g/mol
LogP21.04
Rot. Bonds7

About CID 177075524

CID 177075524 (PubChem CID 177075524) has the molecular formula C77H71N4OPt-3 and a molecular weight of 1265.53 g/mol.

Molecular Properties

Compound NameCID 177075524
PubChem CID177075524
Molecular FormulaC77H71N4OPt-3
Molecular Weight1265.53 g/mol
Exact Mass1264.54
IUPAC Name—
SMILES[2H]C([2H])(c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]n6c7c(-c8cc(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc(C(C)(C)C)c8)cccc7c7ccccc7c7ccccc7c7cccc5c76)ccc4)ccc3c3ccccc32)c1)C(C)(C)C.[Pt]
InChIInChI=1S/C77H71N4O.Pt/c1-74(2,3)47-49-36-37-78-71(38-49)81-68-32-18-17-28-64(68)65-35-34-58(46-70(65)81)82-57-23-19-22-56(45-57)79-48-80-72-59(52-39-50(40-53(43-52)75(4,5)6)51-41-54(76(7,8)9)44-55(42-51)77(10,11)12)29-20-30-66(72)62-26-15-13-24-60(62)61-25-14-16-27-63(61)67-31-21-33-69(79)73(67)80;/h13-44,48H,47H2,1-12H3;/q-3;/i47D2;
InChIKeyWNVIMDLZJNNBKG-CJIIATODSA-N
XLogP21.04
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.53
LogP ≤ 521.04
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 177075241
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CID 177075772
CID 177075772
CID 177075536
CID 177075536
CID 177075780
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Frequently Asked Questions

What is the IUPAC name of CID 177075524?
The IUPAC name of CID 177075524 (CID 177075524) is not available.
What is the SMILES notation for CID 177075524?
The canonical SMILES for CID 177075524 is [2H]C([2H])(c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]n6c7c(-c8cc(-c9cc(C(C)(C)C)cc(C(C)(C)C)c9)cc(C(C)(C)C)c8)cccc7c7ccccc7c7ccccc7c7cccc5c76)ccc4)ccc3c3ccccc32)c1)C(C)(C)C.[Pt].
What is the InChIKey of CID 177075524?
The InChIKey is WNVIMDLZJNNBKG-CJIIATODSA-N. The full InChI is InChI=1S/C77H71N4O.Pt/c1-74(2,3)47-49-36-37-78-71(38-49)81-68-32-18-17-28-64(68)65-35-34-58(46-70(65)81)82-57-23-19-22-56(45-57)79-48-80-72-59(52-39-50(40-53(43-52)75(4,5)6)51-41-54(76(7,8)9)44-55(42-51)77(10,11)12)29-20-30-66(72)62-26-15-13-24-60(62)61-25-14-16-27-63(61)67-31-21-33-69(79)73(67)80;/h13-44,48H,47H2,1-12H3;/q-3;/i47D2;.
What are the key properties of CID 177075524?
CID 177075524 has a molecular weight of 1265.53 g/mol, XLogP of 21.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075524 is sourced from PubChem (CID 177075524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).