CID 177075894

C72H61N4OPt-3 — CID 177075894

IUPAC—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccc(-c5ccccc5)cc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C72H61N4O.Pt/c1-70(2,3)49-36-37-73-67(42-49)76-64-30-16-15-26-59(64)60-35-33-54(44-66(60)76)77-53-23-17-22-52(43-53)74-45-75-68-55(48-38-50(71(4,5)6)41-51(39-48)72(7,8)9)27-18-28-61(68)57-25-14-13-24-56(57)58-34-32-47(46-20-11-10-12-21-46)40-63(58)62-29-19-31-65(74)69(62)75;/h10-42,45H,1-9H3;/q-3;/i4D3,5D3,6D3;
InChIKeyJOAKCAKOJYYYRD-SBYXYGIXSA-N
MW1202.44 g/mol
LogP19.45
Rot. Bonds6

About CID 177075894

CID 177075894 (PubChem CID 177075894) has the molecular formula C72H61N4OPt-3 and a molecular weight of 1202.44 g/mol.

Molecular Properties

Compound NameCID 177075894
PubChem CID177075894
Molecular FormulaC72H61N4OPt-3
Molecular Weight1202.44 g/mol
Exact Mass1201.51
IUPAC Name—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccc(-c5ccccc5)cc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C72H61N4O.Pt/c1-70(2,3)49-36-37-73-67(42-49)76-64-30-16-15-26-59(64)60-35-33-54(44-66(60)76)77-53-23-17-22-52(43-53)74-45-75-68-55(48-38-50(71(4,5)6)41-51(39-48)72(7,8)9)27-18-28-61(68)57-25-14-13-24-56(57)58-34-32-47(46-20-11-10-12-21-46)40-63(58)62-29-19-31-65(74)69(62)75;/h10-42,45H,1-9H3;/q-3;/i4D3,5D3,6D3;
InChIKeyJOAKCAKOJYYYRD-SBYXYGIXSA-N
XLogP19.45
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001202.44
LogP ≤ 519.45
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 177075725
CID 177075725
CID 177075241
CID 177075241
CID 177075780
CID 177075780
CID 177075605
CID 177075605
CID 177075493
CID 177075493
CID 177075275
CID 177075275
CID 177075804
CID 177075804
CID 177075424
CID 177075424
CID 177075485
CID 177075485
CID 177075536
CID 177075536
CID 177075965
CID 177075965
CID 177075509
CID 177075509

Frequently Asked Questions

What is the IUPAC name of CID 177075894?
The IUPAC name of CID 177075894 (CID 177075894) is not available.
What is the SMILES notation for CID 177075894?
The canonical SMILES for CID 177075894 is [2H]C([2H])([2H])C(c1cc(-c2cccc3c4ccccc4c4ccc(-c5ccccc5)cc4c4cccc5c4n(c23)[CH-]N5c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)cc(C(C)(C)C)c1)(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt].
What is the InChIKey of CID 177075894?
The InChIKey is JOAKCAKOJYYYRD-SBYXYGIXSA-N. The full InChI is InChI=1S/C72H61N4O.Pt/c1-70(2,3)49-36-37-73-67(42-49)76-64-30-16-15-26-59(64)60-35-33-54(44-66(60)76)77-53-23-17-22-52(43-53)74-45-75-68-55(48-38-50(71(4,5)6)41-51(39-48)72(7,8)9)27-18-28-61(68)57-25-14-13-24-56(57)58-34-32-47(46-20-11-10-12-21-46)40-63(58)62-29-19-31-65(74)69(62)75;/h10-42,45H,1-9H3;/q-3;/i4D3,5D3,6D3;.
What are the key properties of CID 177075894?
CID 177075894 has a molecular weight of 1202.44 g/mol, XLogP of 19.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075894 is sourced from PubChem (CID 177075894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).