CID 161159243

C182H136BN9O2P3SSi- — CID 161159243

About CID 161159243

CID 161159243 (PubChem CID 161159243) has the molecular formula C182H136BN9O2P3SSi- and a molecular weight of 2647.05 g/mol.

Molecular Properties

• Compound Name: CID 161159243
• PubChem CID: 161159243
• Molecular Formula: C182H136BN9O2P3SSi-
• Molecular Weight: 2647.05 g/mol
• Exact Mass: 2644.97
• IUPAC Name: —
• SMILES: O=P(c1ccccc1)(c1ccccc1)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[H]/P=N/[B].[H]P=[S-]([3H])=O.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C66H48N4.C44H32N2.C36H24N2.C36H29OPSi.BHNP.H2OPS/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;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;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;37-38(30-16-6-1-7-17-30,31-18-8-2-9-19-31)32-26-28-36(29-27-32)39(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35;1-2-3;1-3-2/h1-48H;1-32H;1-24H;1-29H;3H;2-3H/q;;;;;-1/i;;;;;3T
• InChIKey: WZWTXZOWMCOKIQ-BLKXIALDSA-N
• XLogP: 46.48
• TPSA: 75.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2647.05
LogP ≤ 5	46.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 161159243?

The IUPAC name of CID 161159243 (CID 161159243) is not available.

What is the SMILES notation for CID 161159243?

The canonical SMILES for CID 161159243 is O=P(c1ccccc1)(c1ccccc1)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[H]/P=N/[B].[H]P=[S-]([3H])=O.c1cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.

What is the InChIKey of CID 161159243?

The InChIKey is WZWTXZOWMCOKIQ-BLKXIALDSA-N. The full InChI is InChI=1S/C66H48N4.C44H32N2.C36H24N2.C36H29OPSi.BHNP.H2OPS/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;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;1-5-19-33-29(15-1)30-16-2-6-20-34(30)37(33)27-13-9-11-25(23-27)26-12-10-14-28(24-26)38-35-21-7-3-17-31(35)32-18-4-8-22-36(32)38;37-38(30-16-6-1-7-17-30,31-18-8-2-9-19-31)32-26-28-36(29-27-32)39(33-20-10-3-11-21-33,34-22-12-4-13-23-34)35-24-14-5-15-25-35;1-2-3;1-3-2/h1-48H;1-32H;1-24H;1-29H;3H;2-3H/q;;;;;-1/i;;;;;3T.

What are the key properties of CID 161159243?

CID 161159243 has a molecular weight of 2647.05 g/mol, XLogP of 46.48, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 161159243 is sourced from PubChem (CID 161159243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).