CID 171047143

C80H76N4OPt-2 — CID 171047143

IUPAC—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt]
InChIInChI=1S/C80H76N4O.Pt/c1-76(2,3)53-33-31-50(32-34-53)67-44-57(80(13,14)15)45-69-64-28-19-17-26-62(64)61-25-16-18-27-63(61)68-41-52(51-39-55(78(7,8)9)43-56(40-51)79(10,11)12)42-72-75(68)83(74(67)69)49-82(72)58-23-22-24-59(47-58)85-60-35-36-66-65-29-20-21-30-70(65)84(71(66)48-60)73-46-54(37-38-81-73)77(4,5)6;/h16-46H,1-15H3;/q-2;/i16D,17D,18D,19D,25D,26D,27D,28D;
InChIKeyGOBNNORGKJWTBU-WDTVRQRZSA-N
MW1312.64 g/mol
LogP20.73
Rot. Bonds6

About CID 171047143

CID 171047143 (PubChem CID 171047143) has the molecular formula C80H76N4OPt-2 and a molecular weight of 1312.64 g/mol.

Molecular Properties

Compound NameCID 171047143
PubChem CID171047143
Molecular FormulaC80H76N4OPt-2
Molecular Weight1312.64 g/mol
Exact Mass1311.62
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt]
InChIInChI=1S/C80H76N4O.Pt/c1-76(2,3)53-33-31-50(32-34-53)67-44-57(80(13,14)15)45-69-64-28-19-17-26-62(64)61-25-16-18-27-63(61)68-41-52(51-39-55(78(7,8)9)43-56(40-51)79(10,11)12)42-72-75(68)83(74(67)69)49-82(72)58-23-22-24-59(47-58)85-60-35-36-66-65-29-20-21-30-70(65)84(71(66)48-60)73-46-54(37-38-81-73)77(4,5)6;/h16-46H,1-15H3;/q-2;/i16D,17D,18D,19D,25D,26D,27D,28D;
InChIKeyGOBNNORGKJWTBU-WDTVRQRZSA-N
XLogP20.73
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001312.64
LogP ≤ 520.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(4-tert-butylphenyl)-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
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CID 171047289
CID 171047289
CID 171048255
CID 171048255
CID 171048155
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CID 171047225
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CID 171047857
CID 171047857

Frequently Asked Questions

What is the IUPAC name of CID 171047143?
The IUPAC name of CID 171047143 (CID 171047143) is not available.
What is the SMILES notation for CID 171047143?
The canonical SMILES for CID 171047143 is [2H]c1c([2H])c([2H])c2c(c1[2H])-c1cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c1-[n+]1[c-]n(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc(c31)-c1c([2H])c([2H])c([2H])c([2H])c1-2.[Pt].
What is the InChIKey of CID 171047143?
The InChIKey is GOBNNORGKJWTBU-WDTVRQRZSA-N. The full InChI is InChI=1S/C80H76N4O.Pt/c1-76(2,3)53-33-31-50(32-34-53)67-44-57(80(13,14)15)45-69-64-28-19-17-26-62(64)61-25-16-18-27-63(61)68-41-52(51-39-55(78(7,8)9)43-56(40-51)79(10,11)12)42-72-75(68)83(74(67)69)49-82(72)58-23-22-24-59(47-58)85-60-35-36-66-65-29-20-21-30-70(65)84(71(66)48-60)73-46-54(37-38-81-73)77(4,5)6;/h16-46H,1-15H3;/q-2;/i16D,17D,18D,19D,25D,26D,27D,28D;.
What are the key properties of CID 171047143?
CID 171047143 has a molecular weight of 1312.64 g/mol, XLogP of 20.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047143 is sourced from PubChem (CID 171047143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).