CID 171048155

C98H88N4OPtSi-2 — CID 171048155

About CID 171048155

CID 171048155 (PubChem CID 171048155) has the molecular formula C98H88N4OPtSi-2 and a molecular weight of 1580.09 g/mol.

Molecular Properties

• Compound Name: CID 171048155
• PubChem CID: 171048155
• Molecular Formula: C98H88N4OPtSi-2
• Molecular Weight: 1580.09 g/mol
• Exact Mass: 1578.76
• IUPAC Name: —
• SMILES: [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cc4c5c(c3)n(-c3[c-]c(Oc6[c-]c7c(cc6)c6ccccc6n7-c6cc(C(C)(C)C)ccn6)ccc3)[c-][n+]5-c3c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc3-c3cc5c(cc3-c3ccccc3-4)C(C)(C)CCC5(C)C)c2[2H])c([2H])c1[2H].[Pt]
• InChI: InChI=1S/C98H88N4OSi.Pt/c1-94(2,3)67-45-43-64(44-46-67)81-56-69(96(7,8)9)57-85-83-62-87-86(97(10,11)50-51-98(87,12)13)61-82(83)77-39-23-24-40-78(77)84-54-66(65-29-27-38-76(53-65)104(73-32-17-14-18-33-73,74-34-19-15-20-35-74)75-36-21-16-22-37-75)55-90-93(84)101(92(81)85)63-100(90)70-30-28-31-71(59-70)103-72-47-48-80-79-41-25-26-42-88(79)102(89(80)60-72)91-58-68(49-52-99-91)95(4,5)6;/h14-49,52-58,61-62H,50-51H2,1-13H3;/q-2;/i14D,15D,16D,17D,18D,19D,20D,21D,22D,27D,29D,32D,33D,34D,35D,36D,37D,38D,53D
• InChIKey: YBGATNSLKHOAMI-ZHBLMPCQSA-N
• XLogP: 21.86
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1580.09
LogP ≤ 5	21.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of CID 171048155?

The IUPAC name of CID 171048155 (CID 171048155) is not available.

What is the SMILES notation for CID 171048155?

The canonical SMILES for CID 171048155 is [2H]c1c([2H])c([2H])c([Si](c2c([2H])c([2H])c([2H])c([2H])c2[2H])(c2c([2H])c([2H])c([2H])c([2H])c2[2H])c2c([2H])c([2H])c([2H])c(-c3cc4c5c(c3)n(-c3[c-]c(Oc6[c-]c7c(cc6)c6ccccc6n7-c6cc(C(C)(C)C)ccn6)ccc3)[c-][n+]5-c3c(-c5ccc(C(C)(C)C)cc5)cc(C(C)(C)C)cc3-c3cc5c(cc3-c3ccccc3-4)C(C)(C)CCC5(C)C)c2[2H])c([2H])c1[2H].[Pt].

What is the InChIKey of CID 171048155?

The InChIKey is YBGATNSLKHOAMI-ZHBLMPCQSA-N. The full InChI is InChI=1S/C98H88N4OSi.Pt/c1-94(2,3)67-45-43-64(44-46-67)81-56-69(96(7,8)9)57-85-83-62-87-86(97(10,11)50-51-98(87,12)13)61-82(83)77-39-23-24-40-78(77)84-54-66(65-29-27-38-76(53-65)104(73-32-17-14-18-33-73,74-34-19-15-20-35-74)75-36-21-16-22-37-75)55-90-93(84)101(92(81)85)63-100(90)70-30-28-31-71(59-70)103-72-47-48-80-79-41-25-26-42-88(79)102(89(80)60-72)91-58-68(49-52-99-91)95(4,5)6;/h14-49,52-58,61-62H,50-51H2,1-13H3;/q-2;/i14D,15D,16D,17D,18D,19D,20D,21D,22D,27D,29D,32D,33D,34D,35D,36D,37D,38D,53D;.

What are the key properties of CID 171048155?

CID 171048155 has a molecular weight of 1580.09 g/mol, XLogP of 21.86, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for CID 171048155 is sourced from PubChem (CID 171048155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).