CID 163431197

C172H132BiN12O2P3SSi- — CID 163431197

About CID 163431197

CID 163431197 (PubChem CID 163431197) has the molecular formula C172H132BiN12O2P3SSi- and a molecular weight of 2765.10 g/mol.

Molecular Properties

• Compound Name: CID 163431197
• PubChem CID: 163431197
• Molecular Formula: C172H132BiN12O2P3SSi-
• Molecular Weight: 2765.10 g/mol
• Exact Mass: 2762.93
• IUPAC Name: —
• SMILES: C.O=P(c1ccccc1)(c1ccccc1)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[3H]P.[BiH2].[H]P=[S-]([3H])=O.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C60H42N4.C45H30N6.C36H29OPSi.C30H20N2.CH4.Bi.H2OPS.H3P.2H/c1-5-17-45(18-6-1)61(51-37-39-59-55(41-51)53-25-13-15-27-57(53)63(59)47-21-9-3-10-22-47)49-33-29-43(30-34-49)44-31-35-50(36-32-44)62(46-19-7-2-8-20-46)52-38-40-60-56(42-52)54-26-14-16-28-58(54)64(60)48-23-11-4-12-24-48;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;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;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;;;1-3-2;;;/h1-42H;1-30H;1-29H;1-20H;1H4;;2-3H;1H3;;/q;;;;;;-1;;;/i;;;;;;3T;1T
• InChIKey: ITNZKUFKHLKNBW-NNDVUFNJSA-N
• XLogP: 39.76
• TPSA: 113.80 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2765.10
LogP ≤ 5	39.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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 163431197?

The IUPAC name of CID 163431197 (CID 163431197) is not available.

What is the SMILES notation for CID 163431197?

The canonical SMILES for CID 163431197 is C.O=P(c1ccccc1)(c1ccccc1)c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[3H]P.[BiH2].[H]P=[S-]([3H])=O.c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)cc2)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of CID 163431197?

The InChIKey is ITNZKUFKHLKNBW-NNDVUFNJSA-N. The full InChI is InChI=1S/C60H42N4.C45H30N6.C36H29OPSi.C30H20N2.CH4.Bi.H2OPS.H3P.2H/c1-5-17-45(18-6-1)61(51-37-39-59-55(41-51)53-25-13-15-27-57(53)63(59)47-21-9-3-10-22-47)49-33-29-43(30-34-49)44-31-35-50(36-32-44)62(46-19-7-2-8-20-46)52-38-40-60-56(42-52)54-26-14-16-28-58(54)64(60)48-23-11-4-12-24-48;1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;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;1-5-16-27-23(12-1)24-13-2-6-17-28(24)31(27)21-10-9-11-22(20-21)32-29-18-7-3-14-25(29)26-15-4-8-19-30(26)32;;;1-3-2;;;/h1-42H;1-30H;1-29H;1-20H;1H4;;2-3H;1H3;;/q;;;;;;-1;;;/i;;;;;;3T;1T;;.

What are the key properties of CID 163431197?

CID 163431197 has a molecular weight of 2765.10 g/mol, XLogP of 39.76, 24 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163431197 is sourced from PubChem (CID 163431197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).