CID 171047619

C80H58N4O2Pt-2 — CID 171047619

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-c4ccc5oc6ccccc6c5c4)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C80H58N4O2.Pt/c1-79(2,3)54-36-33-50(34-37-54)53-44-69-62-24-11-10-23-61(62)66-29-17-27-59(51-19-8-7-9-20-51)76(66)67-30-18-28-60(52-35-40-74-68(43-52)65-26-13-15-32-73(65)86-74)77(67)83-49-82(72(45-53)78(69)83)56-21-16-22-57(47-56)85-58-38-39-64-63-25-12-14-31-70(63)84(71(64)48-58)75-46-55(41-42-81-75)80(4,5)6;/h7-46H,1-6H3;/q-2;/i7D,8D,9D,19D,20D;
InChIKeyXAAXEGHZKFHTSV-QLXBERIASA-N
MW1307.48 g/mol
LogP20.40
Rot. Bonds7

About CID 171047619

CID 171047619 (PubChem CID 171047619) has the molecular formula C80H58N4O2Pt-2 and a molecular weight of 1307.48 g/mol.

Molecular Properties

Compound NameCID 171047619
PubChem CID171047619
Molecular FormulaC80H58N4O2Pt-2
Molecular Weight1307.48 g/mol
Exact Mass1306.45
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-c4ccc5oc6ccccc6c5c4)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt]
InChIInChI=1S/C80H58N4O2.Pt/c1-79(2,3)54-36-33-50(34-37-54)53-44-69-62-24-11-10-23-61(62)66-29-17-27-59(51-19-8-7-9-20-51)76(66)67-30-18-28-60(52-35-40-74-68(43-52)65-26-13-15-32-73(65)86-74)77(67)83-49-82(72(45-53)78(69)83)56-21-16-22-57(47-56)85-58-38-39-64-63-25-12-14-31-70(63)84(71(64)48-58)75-46-55(41-42-81-75)80(4,5)6;/h7-46H,1-6H3;/q-2;/i7D,8D,9D,19D,20D;
InChIKeyXAAXEGHZKFHTSV-QLXBERIASA-N
XLogP20.40
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.48
LogP ≤ 520.40
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 171047263
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Frequently Asked Questions

What is the IUPAC name of CID 171047619?
The IUPAC name of CID 171047619 (CID 171047619) is not available.
What is the SMILES notation for CID 171047619?
The canonical SMILES for CID 171047619 is [2H]c1c([2H])c([2H])c(-c2cccc3c2-c2cccc(-c4ccc5oc6ccccc6c5c4)c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cc(-c5ccc(C(C)(C)C)cc5)cc(c42)-c2ccccc2-3)c([2H])c1[2H].[Pt].
What is the InChIKey of CID 171047619?
The InChIKey is XAAXEGHZKFHTSV-QLXBERIASA-N. The full InChI is InChI=1S/C80H58N4O2.Pt/c1-79(2,3)54-36-33-50(34-37-54)53-44-69-62-24-11-10-23-61(62)66-29-17-27-59(51-19-8-7-9-20-51)76(66)67-30-18-28-60(52-35-40-74-68(43-52)65-26-13-15-32-73(65)86-74)77(67)83-49-82(72(45-53)78(69)83)56-21-16-22-57(47-56)85-58-38-39-64-63-25-12-14-31-70(63)84(71(64)48-58)75-46-55(41-42-81-75)80(4,5)6;/h7-46H,1-6H3;/q-2;/i7D,8D,9D,19D,20D;.
What are the key properties of CID 171047619?
CID 171047619 has a molecular weight of 1307.48 g/mol, XLogP of 20.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171047619 is sourced from PubChem (CID 171047619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).