CID 176623593

C82H56N4O2PtSi-2 — CID 176623593

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7ccc8oc9ccc([Si](c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)cc9c8c7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C82H56N4O2Si.Pt/c1-82(2,3)55-46-47-83-79(49-55)86-74-38-18-17-34-68(74)69-43-41-58(51-76(69)86)87-57-23-19-22-56(50-57)84-53-85-80-63(35-20-36-70(80)66-32-15-13-30-64(66)65-31-14-16-33-67(65)71-37-21-39-75(84)81(71)85)54-40-44-77-72(48-54)73-52-62(42-45-78(73)88-77)89(59-24-7-4-8-25-59,60-26-9-5-10-27-60)61-28-11-6-12-29-61;/h4-49,52H,1-3H3;/q-2;
InChIKeyFXTKPRTUFNXQHS-UHFFFAOYSA-N
MW1352.54 g/mol
LogP17.15
Rot. Bonds9

About CID 176623593

CID 176623593 (PubChem CID 176623593) has the molecular formula C82H56N4O2PtSi-2 and a molecular weight of 1352.54 g/mol.

Molecular Properties

Compound NameCID 176623593
PubChem CID176623593
Molecular FormulaC82H56N4O2PtSi-2
Molecular Weight1352.54 g/mol
Exact Mass1351.38
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7ccc8oc9ccc([Si](c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)cc9c8c7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C82H56N4O2Si.Pt/c1-82(2,3)55-46-47-83-79(49-55)86-74-38-18-17-34-68(74)69-43-41-58(51-76(69)86)87-57-23-19-22-56(50-57)84-53-85-80-63(35-20-36-70(80)66-32-15-13-30-64(66)65-31-14-16-33-67(65)71-37-21-39-75(84)81(71)85)54-40-44-77-72(48-54)73-52-62(42-45-78(73)88-77)89(59-24-7-4-8-25-59,60-26-9-5-10-27-60)61-28-11-6-12-29-61;/h4-49,52H,1-3H3;/q-2;
InChIKeyFXTKPRTUFNXQHS-UHFFFAOYSA-N
XLogP17.15
TPSA49.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001352.54
LogP ≤ 517.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176623593?
The IUPAC name of CID 176623593 (CID 176623593) is not available.
What is the SMILES notation for CID 176623593?
The canonical SMILES for CID 176623593 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+]6c7c(cccc75)-c5ccccc5-c5ccccc5-c5cccc(-c7ccc8oc9ccc([Si](c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)cc9c8c7)c5-6)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 176623593?
The InChIKey is FXTKPRTUFNXQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H56N4O2Si.Pt/c1-82(2,3)55-46-47-83-79(49-55)86-74-38-18-17-34-68(74)69-43-41-58(51-76(69)86)87-57-23-19-22-56(50-57)84-53-85-80-63(35-20-36-70(80)66-32-15-13-30-64(66)65-31-14-16-33-67(65)71-37-21-39-75(84)81(71)85)54-40-44-77-72(48-54)73-52-62(42-45-78(73)88-77)89(59-24-7-4-8-25-59,60-26-9-5-10-27-60)61-28-11-6-12-29-61;/h4-49,52H,1-3H3;/q-2;.
What are the key properties of CID 176623593?
CID 176623593 has a molecular weight of 1352.54 g/mol, XLogP of 17.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176623593 is sourced from PubChem (CID 176623593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).