CID 171047719

C90H83N5OPt-2 — CID 171047719

IUPAC—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc1)[c-][n+]4-c1c(cc(C(C)(C)C)cc1-n1c4ccccc4c4ccccc41)-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C90H83N5O.Pt/c1-85(2,3)57-38-43-91-82(49-57)95-78-33-22-19-30-66(78)67-36-35-61(51-79(67)95)96-60-25-23-24-59(50-60)92-54-93-83-70(44-56(46-80(83)92)55-34-37-72-73(45-55)88(9,10)40-39-87(72,7)8)63-27-16-15-26-62(63)68-52-74-75(90(13,14)42-41-89(74,11)12)53-69(68)71-47-58(86(4,5)6)48-81(84(71)93)94-76-31-20-17-28-64(76)65-29-18-21-32-77(65)94;/h15-38,43-49,52-53H,39-42H2,1-14H3;/q-2;/i7D3,8D3,9D3,10D3,34D,37D,39D2,40D2,45D;
InChIKeyOMRRFILBQWNLLB-OTIKJUGWSA-N
MW1464.88 g/mol
LogP22.96
Rot. Bonds10

About CID 171047719

CID 171047719 (PubChem CID 171047719) has the molecular formula C90H83N5OPt-2 and a molecular weight of 1464.88 g/mol.

Molecular Properties

Compound NameCID 171047719
PubChem CID171047719
Molecular FormulaC90H83N5OPt-2
Molecular Weight1464.88 g/mol
Exact Mass1463.74
IUPAC Name—
SMILES[2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc1)[c-][n+]4-c1c(cc(C(C)(C)C)cc1-n1c4ccccc4c4ccccc41)-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt]
InChIInChI=1S/C90H83N5O.Pt/c1-85(2,3)57-38-43-91-82(49-57)95-78-33-22-19-30-66(78)67-36-35-61(51-79(67)95)96-60-25-23-24-59(50-60)92-54-93-83-70(44-56(46-80(83)92)55-34-37-72-73(45-55)88(9,10)40-39-87(72,7)8)63-27-16-15-26-62(63)68-52-74-75(90(13,14)42-41-89(74,11)12)53-69(68)71-47-58(86(4,5)6)48-81(84(71)93)94-76-31-20-17-28-64(76)65-29-18-21-32-77(65)94;/h15-38,43-49,52-53H,39-42H2,1-14H3;/q-2;/i7D3,8D3,9D3,10D3,34D,37D,39D2,40D2,45D;
InChIKeyOMRRFILBQWNLLB-OTIKJUGWSA-N
XLogP22.96
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001464.88
LogP ≤ 522.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171048155
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CID 171046631
2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-[1,3,4,6,6,7,7-heptadeuterio-5,5,8,8-tetrakis(trideuteriomethyl)naphthalen-2-yl]phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 171428495
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CID 171048253

Frequently Asked Questions

What is the IUPAC name of CID 171047719?
The IUPAC name of CID 171047719 (CID 171047719) is not available.
What is the SMILES notation for CID 171047719?
The canonical SMILES for CID 171047719 is [2H]c1c([2H])c2c(c([2H])c1-c1cc3c4c(c1)n(-c1[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc1)[c-][n+]4-c1c(cc(C(C)(C)C)cc1-n1c4ccccc4c4ccccc41)-c1cc4c(cc1-c1ccccc1-3)C(C)(C)CCC4(C)C)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C2(C([2H])([2H])[2H])C([2H])([2H])[2H].[Pt].
What is the InChIKey of CID 171047719?
The InChIKey is OMRRFILBQWNLLB-OTIKJUGWSA-N. The full InChI is InChI=1S/C90H83N5O.Pt/c1-85(2,3)57-38-43-91-82(49-57)95-78-33-22-19-30-66(78)67-36-35-61(51-79(67)95)96-60-25-23-24-59(50-60)92-54-93-83-70(44-56(46-80(83)92)55-34-37-72-73(45-55)88(9,10)40-39-87(72,7)8)63-27-16-15-26-62(63)68-52-74-75(90(13,14)42-41-89(74,11)12)53-69(68)71-47-58(86(4,5)6)48-81(84(71)93)94-76-31-20-17-28-64(76)65-29-18-21-32-77(65)94;/h15-38,43-49,52-53H,39-42H2,1-14H3;/q-2;/i7D3,8D3,9D3,10D3,34D,37D,39D2,40D2,45D;.
What are the key properties of CID 171047719?
CID 171047719 has a molecular weight of 1464.88 g/mol, XLogP of 22.96, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047719 is sourced from PubChem (CID 171047719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).