CID 177075493

C70H65N4OPt-3 — CID 177075493

IUPAC—
SMILESCC(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/C70H65N4O.Pt/c1-67(2,3)45-30-32-55-59-27-19-29-62-66(59)73(65-52(44-36-47(69(7,8)9)38-48(37-44)70(10,11)12)25-18-26-58(65)53-22-13-14-23-54(53)60(55)39-45)43-72(62)49-20-17-21-50(41-49)75-51-31-33-57-56-24-15-16-28-61(56)74(63(57)42-51)64-40-46(34-35-71-64)68(4,5)6;/h13-40,43H,1-12H3;/q-3;
InChIKeyCCWDGGLPKQUEJX-UHFFFAOYSA-N
MW1173.39 g/mol
LogP19.08
Rot. Bonds5

About CID 177075493

CID 177075493 (PubChem CID 177075493) has the molecular formula C70H65N4OPt-3 and a molecular weight of 1173.39 g/mol.

Molecular Properties

Compound NameCID 177075493
PubChem CID177075493
Molecular FormulaC70H65N4OPt-3
Molecular Weight1173.39 g/mol
Exact Mass1172.48
IUPAC Name—
SMILESCC(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/C70H65N4O.Pt/c1-67(2,3)45-30-32-55-59-27-19-29-62-66(59)73(65-52(44-36-47(69(7,8)9)38-48(37-44)70(10,11)12)25-18-26-58(65)53-22-13-14-23-54(53)60(55)39-45)43-72(62)49-20-17-21-50(41-49)75-51-31-33-57-56-24-15-16-28-61(56)74(63(57)42-51)64-40-46(34-35-71-64)68(4,5)6;/h13-40,43H,1-12H3;/q-3;
InChIKeyCCWDGGLPKQUEJX-UHFFFAOYSA-N
XLogP19.08
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001173.39
LogP ≤ 519.08
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 177075536
CID 177075442
CID 177075442
CID 177075725
CID 177075725
CID 177075605
CID 177075605
CID 177075894
CID 177075894
CID 177075780
CID 177075780
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CID 177075804

Frequently Asked Questions

What is the IUPAC name of CID 177075493?
The IUPAC name of CID 177075493 (CID 177075493) is not available.
What is the SMILES notation for CID 177075493?
The canonical SMILES for CID 177075493 is CC(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 177075493?
The InChIKey is CCWDGGLPKQUEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H65N4O.Pt/c1-67(2,3)45-30-32-55-59-27-19-29-62-66(59)73(65-52(44-36-47(69(7,8)9)38-48(37-44)70(10,11)12)25-18-26-58(65)53-22-13-14-23-54(53)60(55)39-45)43-72(62)49-20-17-21-50(41-49)75-51-31-33-57-56-24-15-16-28-61(56)74(63(57)42-51)64-40-46(34-35-71-64)68(4,5)6;/h13-40,43H,1-12H3;/q-3;.
What are the key properties of CID 177075493?
CID 177075493 has a molecular weight of 1173.39 g/mol, XLogP of 19.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075493 is sourced from PubChem (CID 177075493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).