CID 177075725

C80H77N4OPt-3 — CID 177075725

IUPAC—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4c4ccccc4c4cccc5c4n(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/C80H77N4O.Pt/c1-76(2,3)53-37-38-81-73(46-53)84-70-31-19-18-27-65(70)66-36-34-60(48-72(66)84)85-59-24-20-23-58(47-59)82-49-83-74-61(52-41-56(79(10,11)12)45-57(42-52)80(13,14)15)28-21-29-68(74)69-43-50(51-39-54(77(4,5)6)44-55(40-51)78(7,8)9)33-35-64(69)62-25-16-17-26-63(62)67-30-22-32-71(82)75(67)83;/h16-46,49H,1-15H3;/q-3;/i10D3,11D3,12D3;
InChIKeyJXZWPLPTTFZQSB-LYZBAZNWSA-N
MW1314.66 g/mol
LogP22.05
Rot. Bonds6

About CID 177075725

CID 177075725 (PubChem CID 177075725) has the molecular formula C80H77N4OPt-3 and a molecular weight of 1314.66 g/mol.

Molecular Properties

Compound NameCID 177075725
PubChem CID177075725
Molecular FormulaC80H77N4OPt-3
Molecular Weight1314.66 g/mol
Exact Mass1313.63
IUPAC Name—
SMILES[2H]C([2H])([2H])C(c1cc(-c2cccc3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4c4ccccc4c4cccc5c4n(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/C80H77N4O.Pt/c1-76(2,3)53-37-38-81-73(46-53)84-70-31-19-18-27-65(70)66-36-34-60(48-72(66)84)85-59-24-20-23-58(47-59)82-49-83-74-61(52-41-56(79(10,11)12)45-57(42-52)80(13,14)15)28-21-29-68(74)69-43-50(51-39-54(77(4,5)6)44-55(40-51)78(7,8)9)33-35-64(69)62-25-16-17-26-63(62)67-30-22-32-71(82)75(67)83;/h16-46,49H,1-15H3;/q-3;/i10D3,11D3,12D3;
InChIKeyJXZWPLPTTFZQSB-LYZBAZNWSA-N
XLogP22.05
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001314.66
LogP ≤ 522.05
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 177075894
CID 177075894
CID 177075241
CID 177075241
CID 177075780
CID 177075780
CID 177075605
CID 177075605
CID 177075275
CID 177075275
CID 177075493
CID 177075493
CID 177075804
CID 177075804
CID 177075424
CID 177075424
CID 177075485
CID 177075485
CID 177075757
CID 177075757
CID 177075965
CID 177075965
CID 177075509
CID 177075509

Frequently Asked Questions

What is the IUPAC name of CID 177075725?
The IUPAC name of CID 177075725 (CID 177075725) is not available.
What is the SMILES notation for CID 177075725?
The canonical SMILES for CID 177075725 is [2H]C([2H])([2H])C(c1cc(-c2cccc3c4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4c4ccccc4c4cccc5c4n(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 177075725?
The InChIKey is JXZWPLPTTFZQSB-LYZBAZNWSA-N. The full InChI is InChI=1S/C80H77N4O.Pt/c1-76(2,3)53-37-38-81-73(46-53)84-70-31-19-18-27-65(70)66-36-34-60(48-72(66)84)85-59-24-20-23-58(47-59)82-49-83-74-61(52-41-56(79(10,11)12)45-57(42-52)80(13,14)15)28-21-29-68(74)69-43-50(51-39-54(77(4,5)6)44-55(40-51)78(7,8)9)33-35-64(69)62-25-16-17-26-63(62)67-30-22-32-71(82)75(67)83;/h16-46,49H,1-15H3;/q-3;/i10D3,11D3,12D3;.
What are the key properties of CID 177075725?
CID 177075725 has a molecular weight of 1314.66 g/mol, XLogP of 22.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177075725 is sourced from PubChem (CID 177075725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).