CID 159100897

C156H118BN8PSi2 — CID 159100897

About CID 159100897

CID 159100897 (PubChem CID 159100897) has the molecular formula C156H118BN8PSi2 and a molecular weight of 2202.67 g/mol.

Molecular Properties

• Compound Name: CID 159100897
• PubChem CID: 159100897
• Molecular Formula: C156H118BN8PSi2
• Molecular Weight: 2202.67 g/mol
• Exact Mass: 2200.88
• IUPAC Name: —
• SMILES: CC(C)(C)c1ccc(-n2c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)cc1.[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C58H49NSi2.C54H36N4.C44H32N2.BHNP/c1-58(2,3)44-34-36-45(37-35-44)59-56-40-38-52(60(46-22-10-4-11-23-46,47-24-12-5-13-25-47)48-26-14-6-15-27-48)42-54(56)55-43-53(39-41-57(55)59)61(49-28-16-7-17-29-49,50-30-18-8-19-31-50)51-32-20-9-21-33-51;1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-3/h4-43H,1-3H3;1-36H;1-32H;3H
• InChIKey: IYPOAQAHNHCHOZ-UHFFFAOYSA-N
• XLogP: 36.28
• TPSA: 41.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2202.67
LogP ≤ 5	36.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159100897?

The IUPAC name of CID 159100897 (CID 159100897) is not available.

What is the SMILES notation for CID 159100897?

The canonical SMILES for CID 159100897 is CC(C)(C)c1ccc(-n2c3ccc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)cc3c3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc32)cc1.[H]/P=N/[B].c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of CID 159100897?

The InChIKey is IYPOAQAHNHCHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49NSi2.C54H36N4.C44H32N2.BHNP/c1-58(2,3)44-34-36-45(37-35-44)59-56-40-38-52(60(46-22-10-4-11-23-46,47-24-12-5-13-25-47)48-26-14-6-15-27-48)42-54(56)55-43-53(39-41-57(55)59)61(49-28-16-7-17-29-49,50-30-18-8-19-31-50)51-32-20-9-21-33-51;1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-2-3/h4-43H,1-3H3;1-36H;1-32H;3H.

What are the key properties of CID 159100897?

CID 159100897 has a molecular weight of 2202.67 g/mol, XLogP of 36.28, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159100897 is sourced from PubChem (CID 159100897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).