CID 171047263

C80H59N5OPt-2 — CID 171047263

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c(-c4ccc(C(C)(C)C)cc4)cccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C80H59N5O.Pt/c1-79(2,3)53-39-37-52(38-40-53)60-31-20-33-68-67-32-19-30-59(51-21-8-7-9-22-51)76(67)66-29-11-10-25-61(66)69-47-56(84-70-34-15-12-26-62(70)63-27-13-16-35-71(63)84)48-74-78(69)83(77(60)68)50-82(74)55-23-18-24-57(46-55)86-58-41-42-65-64-28-14-17-36-72(64)85(73(65)49-58)75-45-54(43-44-81-75)80(4,5)6;/h7-45,47-48H,1-6H3;/q-2;/i7D,8D,9D,21D,22D;
InChIKeyBJEXXGXUXXWXPV-TUMSUYRZSA-N
MW1306.49 g/mol
LogP19.93
Rot. Bonds7

About CID 171047263

CID 171047263 (PubChem CID 171047263) has the molecular formula C80H59N5OPt-2 and a molecular weight of 1306.49 g/mol.

Molecular Properties

Compound NameCID 171047263
PubChem CID171047263
Molecular FormulaC80H59N5OPt-2
Molecular Weight1306.49 g/mol
Exact Mass1305.47
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c(-c4ccc(C(C)(C)C)cc4)cccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C80H59N5O.Pt/c1-79(2,3)53-39-37-52(38-40-53)60-31-20-33-68-67-32-19-30-59(51-21-8-7-9-22-51)76(67)66-29-11-10-25-61(66)69-47-56(84-70-34-15-12-26-62(70)63-27-13-16-35-71(63)84)48-74-78(69)83(77(60)68)50-82(74)55-23-18-24-57(46-55)86-58-41-42-65-64-28-14-17-36-72(64)85(73(65)49-58)75-45-54(43-44-81-75)80(4,5)6;/h7-45,47-48H,1-6H3;/q-2;/i7D,8D,9D,21D,22D;
InChIKeyBJEXXGXUXXWXPV-TUMSUYRZSA-N
XLogP19.93
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001306.49
LogP ≤ 519.93
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 171047091
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CID 168782383
CID 171048025
CID 171048025
CID 171047289
CID 171047289
CID 171048255
CID 171048255
CID 171047619
CID 171047619
CID 171047665
CID 171047665
CID 171047225
CID 171047225
CID 171047513
CID 171047513
CID 168782278
CID 168782278

Frequently Asked Questions

What is the IUPAC name of CID 171047263?
The IUPAC name of CID 171047263 (CID 171047263) is not available.
What is the SMILES notation for CID 171047263?
The canonical SMILES for CID 171047263 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2ccccc2-c2cc(-n4c5ccccc5c5ccccc54)cc4c2[n+]([c-]n4-c2[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc2)-c2c(-c4ccc(C(C)(C)C)cc4)cccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171047263?
The InChIKey is BJEXXGXUXXWXPV-TUMSUYRZSA-N. The full InChI is InChI=1S/C80H59N5O.Pt/c1-79(2,3)53-39-37-52(38-40-53)60-31-20-33-68-67-32-19-30-59(51-21-8-7-9-22-51)76(67)66-29-11-10-25-61(66)69-47-56(84-70-34-15-12-26-62(70)63-27-13-16-35-71(63)84)48-74-78(69)83(77(60)68)50-82(74)55-23-18-24-57(46-55)86-58-41-42-65-64-28-14-17-36-72(64)85(73(65)49-58)75-45-54(43-44-81-75)80(4,5)6;/h7-45,47-48H,1-6H3;/q-2;/i7D,8D,9D,21D,22D;.
What are the key properties of CID 171047263?
CID 171047263 has a molecular weight of 1306.49 g/mol, XLogP of 19.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047263 is sourced from PubChem (CID 171047263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).