CID 163551825

C195H183F6N12Pt3-9 — CID 163551825

About CID 163551825

CID 163551825 (PubChem CID 163551825) has the molecular formula C195H183F6N12Pt3-9 and a molecular weight of 3409.01 g/mol.

Molecular Properties

• Compound Name: CID 163551825
• PubChem CID: 163551825
• Molecular Formula: C195H183F6N12Pt3-9
• Molecular Weight: 3409.01 g/mol
• Exact Mass: 3406.45
• IUPAC Name: —
• SMILES: CC.CC.CC.CC1(C)CCCC(C)(C)C1(c1ccccc1)c1ccnc(-n2c3[c-]c(C(F)(F)c4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.FC(F)(c1[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)ccc1)c1[c-]c2c(cc1)c1ccccc1n2-c1cc(C2(c3ccccc3)CCCC2)ccn1.FC(F)(c1[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)ccc1)c1[c-]c2c(cc1)c1ccccc1n2-c1cc(C2(c3ccccc3)CCCCC2)ccn1.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[Pt].[Pt].[Pt]
• InChI: InChI=1S/C65H53F2N4.C61H45F2N4.C60H43F2N4.3C2H6.3CH4.3Pt.6H2/c1-62(2)38-20-39-63(3,4)64(62,47-25-12-7-13-26-47)48-37-40-68-60(43-48)71-56-32-15-14-29-54(56)55-36-35-50(42-59(55)71)65(66,67)49-27-18-28-51(41-49)69-44-70(58-34-17-16-33-57(58)69)61-52(45-21-8-5-9-22-45)30-19-31-53(61)46-23-10-6-11-24-46;62-61(63,48-33-34-53-52-27-11-12-30-54(52)67(57(53)40-48)58-41-46(35-38-64-58)60(36-15-4-16-37-60)45-23-9-3-10-24-45)47-25-17-26-49(39-47)65-42-66(56-32-14-13-31-55(56)65)59-50(43-19-5-1-6-20-43)28-18-29-51(59)44-21-7-2-8-22-44;61-60(62,47-32-33-52-51-26-10-11-29-53(51)66(56(52)39-47)57-40-45(34-37-63-57)59(35-14-15-36-59)44-22-8-3-9-23-44)46-24-16-25-48(38-46)64-41-65(55-31-13-12-30-54(55)64)58-49(42-18-4-1-5-19-42)27-17-28-50(58)43-20-6-2-7-21-43;3*1-2;;;;;;;;;;;;/h5-19,21-37,40,43-44H,20,38-39H2,1-4H3;1-3,5-14,17-35,38,41-42H,4,15-16,36-37H2;1-13,16-34,37,40-41H,14-15,35-36H2;3*1-2H3;3*1H4;;;;6*1H/q3*-3;;;;;;;;;;;;;;;/i;;;;;;3*1D;;;;6*1+1D
• InChIKey: ITOKCQNBRCYRFE-CPMNKOMESA-N
• XLogP: 55.07
• TPSA: 72.90 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3409.01
LogP ≤ 5	55.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 163551825?

The IUPAC name of CID 163551825 (CID 163551825) is not available.

What is the SMILES notation for CID 163551825?

The canonical SMILES for CID 163551825 is CC.CC.CC.CC1(C)CCCC(C)(C)C1(c1ccccc1)c1ccnc(-n2c3[c-]c(C(F)(F)c4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3ccccc32)c1.FC(F)(c1[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)ccc1)c1[c-]c2c(cc1)c1ccccc1n2-c1cc(C2(c3ccccc3)CCCC2)ccn1.FC(F)(c1[c-]c(N2[CH-]N(c3c(-c4ccccc4)cccc3-c3ccccc3)c3ccccc32)ccc1)c1[c-]c2c(cc1)c1ccccc1n2-c1cc(C2(c3ccccc3)CCCCC2)ccn1.[2H]C.[2H]C.[2H]C.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[Pt].[Pt].[Pt].

What is the InChIKey of CID 163551825?

The InChIKey is ITOKCQNBRCYRFE-CPMNKOMESA-N. The full InChI is InChI=1S/C65H53F2N4.C61H45F2N4.C60H43F2N4.3C2H6.3CH4.3Pt.6H2/c1-62(2)38-20-39-63(3,4)64(62,47-25-12-7-13-26-47)48-37-40-68-60(43-48)71-56-32-15-14-29-54(56)55-36-35-50(42-59(55)71)65(66,67)49-27-18-28-51(41-49)69-44-70(58-34-17-16-33-57(58)69)61-52(45-21-8-5-9-22-45)30-19-31-53(61)46-23-10-6-11-24-46;62-61(63,48-33-34-53-52-27-11-12-30-54(52)67(57(53)40-48)58-41-46(35-38-64-58)60(36-15-4-16-37-60)45-23-9-3-10-24-45)47-25-17-26-49(39-47)65-42-66(56-32-14-13-31-55(56)65)59-50(43-19-5-1-6-20-43)28-18-29-51(59)44-21-7-2-8-22-44;61-60(62,47-32-33-52-51-26-10-11-29-53(51)66(56(52)39-47)57-40-45(34-37-63-57)59(35-14-15-36-59)44-22-8-3-9-23-44)46-24-16-25-48(38-46)64-41-65(55-31-13-12-30-54(55)64)58-49(42-18-4-1-5-19-42)27-17-28-50(58)43-20-6-2-7-21-43;3*1-2;;;;;;;;;;;;/h5-19,21-37,40,43-44H,20,38-39H2,1-4H3;1-3,5-14,17-35,38,41-42H,4,15-16,36-37H2;1-13,16-34,37,40-41H,14-15,35-36H2;3*1-2H3;3*1H4;;;;6*1H/q3*-3;;;;;;;;;;;;;;;/i;;;;;;3*1D;;;;6*1+1D.

What are the key properties of CID 163551825?

CID 163551825 has a molecular weight of 3409.01 g/mol, XLogP of 55.07, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163551825 is sourced from PubChem (CID 163551825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).