CID 159857083

C163H127BF3IN7Si4 — CID 159857083

About CID 159857083

CID 159857083 (PubChem CID 159857083) has the molecular formula C163H127BF3IN7Si4 and a molecular weight of 2492.92 g/mol.

Molecular Properties

• Compound Name: CID 159857083
• PubChem CID: 159857083
• Molecular Formula: C163H127BF3IN7Si4
• Molecular Weight: 2492.92 g/mol
• Exact Mass: 2490.84
• IUPAC Name: —
• SMILES: C.Fc1ccc(N(c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccccc2)c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccccc2)cc1.Fc1ccc(Nc2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccccc2)cc1.Ic1ccc2c(c1)c1cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)ccc1n2-c1ccccc1.Nc1ccc(F)cc1.[B].[H][2H].[H][2H]
• InChI: InChI=1S/C78H56FN3Si2.C42H31FN2Si.C36H26INSi.C6H6FN.CH4.B.2H2/c79-57-41-43-60(44-42-57)80(61-45-49-75-71(53-61)73-55-69(47-51-77(73)81(75)58-25-9-1-10-26-58)83(63-29-13-3-14-30-63,64-31-15-4-16-32-64)65-33-17-5-18-34-65)62-46-50-76-72(54-62)74-56-70(48-52-78(74)82(76)59-27-11-2-12-28-59)84(66-35-19-6-20-36-66,67-37-21-7-22-38-67)68-39-23-8-24-40-68;43-31-21-23-32(24-22-31)44-33-25-27-41-39(29-33)40-30-38(26-28-42(40)45(41)34-13-5-1-6-14-34)46(35-15-7-2-8-16-35,36-17-9-3-10-18-36)37-19-11-4-12-20-37;37-27-21-23-35-33(25-27)34-26-32(22-24-36(34)38(35)28-13-5-1-6-14-28)39(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;7-5-1-3-6(8)4-2-5;;;;/h1-56H;1-30,44H;1-26H;1-4H,8H2;1H4;;2*1H/i;;;;;;2*1+1
• InChIKey: HNXPPANLXIPDSK-PGHZMFPYSA-N
• XLogP: 31.21
• TPSA: 61.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2492.92
LogP ≤ 5	31.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159857083?

The IUPAC name of CID 159857083 (CID 159857083) is not available.

What is the SMILES notation for CID 159857083?

The canonical SMILES for CID 159857083 is C.Fc1ccc(N(c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccccc2)c2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccccc2)cc1.Fc1ccc(Nc2ccc3c(c2)c2cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc2n3-c2ccccc2)cc1.Ic1ccc2c(c1)c1cc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)ccc1n2-c1ccccc1.Nc1ccc(F)cc1.[B].[H][2H].[H][2H].

What is the InChIKey of CID 159857083?

The InChIKey is HNXPPANLXIPDSK-PGHZMFPYSA-N. The full InChI is InChI=1S/C78H56FN3Si2.C42H31FN2Si.C36H26INSi.C6H6FN.CH4.B.2H2/c79-57-41-43-60(44-42-57)80(61-45-49-75-71(53-61)73-55-69(47-51-77(73)81(75)58-25-9-1-10-26-58)83(63-29-13-3-14-30-63,64-31-15-4-16-32-64)65-33-17-5-18-34-65)62-46-50-76-72(54-62)74-56-70(48-52-78(74)82(76)59-27-11-2-12-28-59)84(66-35-19-6-20-36-66,67-37-21-7-22-38-67)68-39-23-8-24-40-68;43-31-21-23-32(24-22-31)44-33-25-27-41-39(29-33)40-30-38(26-28-42(40)45(41)34-13-5-1-6-14-34)46(35-15-7-2-8-16-35,36-17-9-3-10-18-36)37-19-11-4-12-20-37;37-27-21-23-35-33(25-27)34-26-32(22-24-36(34)38(35)28-13-5-1-6-14-28)39(29-15-7-2-8-16-29,30-17-9-3-10-18-30)31-19-11-4-12-20-31;7-5-1-3-6(8)4-2-5;;;;/h1-56H;1-30,44H;1-26H;1-4H,8H2;1H4;;2*1H/i;;;;;;2*1+1.

What are the key properties of CID 159857083?

CID 159857083 has a molecular weight of 2492.92 g/mol, XLogP of 31.21, 25 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159857083 is sourced from PubChem (CID 159857083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).