CID 167583164

C92H96B3BrI2N2O6Si2 — CID 167583164

About CID 167583164

CID 167583164 (PubChem CID 167583164) has the molecular formula C92H96B3BrI2N2O6Si2 and a molecular weight of 1748.11 g/mol.

Molecular Properties

• Compound Name: CID 167583164
• PubChem CID: 167583164
• Molecular Formula: C92H96B3BrI2N2O6Si2
• Molecular Weight: 1748.11 g/mol
• Exact Mass: 1746.44
• IUPAC Name: —
• SMILES: Brc1cccc(-n2c3ccccc3c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c1.CC(C)(O)C(C)(C)O.CC1(C)OB(c2cccc(-n3c4ccccc4c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc43)c2)OC1(C)C.CI.CI.[B]B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C42H38BNO2Si.C36H26BrNSi.C6H12B2O2.C6H14O2.2CH3I/c1-41(2)42(3,4)46-43(45-41)31-17-16-18-32(29-31)44-39-26-15-14-25-37(39)38-30-36(27-28-40(38)44)47(33-19-8-5-9-20-33,34-21-10-6-11-22-34)35-23-12-7-13-24-35;37-27-13-12-14-28(25-27)38-35-22-11-10-21-33(35)34-26-32(23-24-36(34)38)39(29-15-4-1-5-16-29,30-17-6-2-7-18-30)31-19-8-3-9-20-31;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;2*1-2/h5-30H,1-4H3;1-26H;1-4H3;7-8H,1-4H3;2*1H3
• InChIKey: ZOIOCPRANLYUPE-UHFFFAOYSA-N
• XLogP: 16.76
• TPSA: 87.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1748.11
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 167583164?

The IUPAC name of CID 167583164 (CID 167583164) is not available.

What is the SMILES notation for CID 167583164?

The canonical SMILES for CID 167583164 is Brc1cccc(-n2c3ccccc3c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)c1.CC(C)(O)C(C)(C)O.CC1(C)OB(c2cccc(-n3c4ccccc4c4cc([Si](c5ccccc5)(c5ccccc5)c5ccccc5)ccc43)c2)OC1(C)C.CI.CI.[B]B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of CID 167583164?

The InChIKey is ZOIOCPRANLYUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38BNO2Si.C36H26BrNSi.C6H12B2O2.C6H14O2.2CH3I/c1-41(2)42(3,4)46-43(45-41)31-17-16-18-32(29-31)44-39-26-15-14-25-37(39)38-30-36(27-28-40(38)44)47(33-19-8-5-9-20-33,34-21-10-6-11-22-34)35-23-12-7-13-24-35;37-27-13-12-14-28(25-27)38-35-22-11-10-21-33(35)34-26-32(23-24-36(34)38)39(29-15-4-1-5-16-29,30-17-6-2-7-18-30)31-19-8-3-9-20-31;1-5(2)6(3,4)10-8(7)9-5;1-5(2,7)6(3,4)8;2*1-2/h5-30H,1-4H3;1-26H;1-4H3;7-8H,1-4H3;2*1H3.

What are the key properties of CID 167583164?

CID 167583164 has a molecular weight of 1748.11 g/mol, XLogP of 16.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 167583164 is sourced from PubChem (CID 167583164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).