CID 157117680

C166H192B2I2N8O5P2S5 — CID 157117680

About CID 157117680

CID 157117680 (PubChem CID 157117680) has the molecular formula C166H192B2I2N8O5P2S5 and a molecular weight of 2877.13 g/mol.

Molecular Properties

• Compound Name: CID 157117680
• PubChem CID: 157117680
• Molecular Formula: C166H192B2I2N8O5P2S5
• Molecular Weight: 2877.13 g/mol
• Exact Mass: 2875.14
• IUPAC Name: —
• SMILES: CC(C)(C)c1cc(SCCCN(c2ccccc2)c2ccc(Nc3ccc(N(CCCSc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccccc4)cc3)cc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(SCCCNc2ccc(Nc3ccccc3)cc2)cc(CCCNc2ccc(Cc3ccccc3)cc2)c1O.[B]P(I)c1cc(SCCCCN(c2ccccc2)c2ccc(Cc3ccccc3)cc2)c(O)c(C(C)(C)C)c1.[B]P(I)c1cc(SCCCCN(c2ccccc2)c2ccc3c(c2)Cc2ccccc2C3)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C58H73N3O2S2.C41H47N3OS.C34H36BINOPS.C33H36BINOPS/c1-55(2,3)49-37-47(38-50(53(49)62)56(4,5)6)64-35-19-33-60(43-21-15-13-16-22-43)45-29-25-41(26-30-45)59-42-27-31-46(32-28-42)61(44-23-17-14-18-24-44)34-20-36-65-48-39-51(57(7,8)9)54(63)52(40-48)58(10,11)12;1-41(2,3)39-30-38(46-27-11-26-43-35-21-23-37(24-22-35)44-36-15-8-5-9-16-36)29-33(40(39)45)14-10-25-42-34-19-17-32(18-20-34)28-31-12-6-4-7-13-31;1-34(2,3)31-22-30(39(35)36)23-32(33(31)38)40-18-10-9-17-37(28-13-5-4-6-14-28)29-16-15-26-19-24-11-7-8-12-25(24)20-27(26)21-29;1-33(2,3)30-23-29(38(34)35)24-31(32(30)37)39-21-11-10-20-36(27-14-8-5-9-15-27)28-18-16-26(17-19-28)22-25-12-6-4-7-13-25/h13-18,21-32,37-40,59,62-63H,19-20,33-36H2,1-12H3;4-9,12-13,15-24,29-30,42-45H,10-11,14,25-28H2,1-3H3;4-8,11-16,21-23,38H,9-10,17-20H2,1-3H3;4-9,12-19,23-24,37H,10-11,20-22H2,1-3H3
• InChIKey: MVRFBFPHCKAYMU-UHFFFAOYSA-N
• XLogP: 46.30
• TPSA: 162.23 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 51
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2877.13
LogP ≤ 5	46.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157117680?

The IUPAC name of CID 157117680 (CID 157117680) is not available.

What is the SMILES notation for CID 157117680?

The canonical SMILES for CID 157117680 is CC(C)(C)c1cc(SCCCN(c2ccccc2)c2ccc(Nc3ccc(N(CCCSc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccccc4)cc3)cc2)cc(C(C)(C)C)c1O.CC(C)(C)c1cc(SCCCNc2ccc(Nc3ccccc3)cc2)cc(CCCNc2ccc(Cc3ccccc3)cc2)c1O.[B]P(I)c1cc(SCCCCN(c2ccccc2)c2ccc(Cc3ccccc3)cc2)c(O)c(C(C)(C)C)c1.[B]P(I)c1cc(SCCCCN(c2ccccc2)c2ccc3c(c2)Cc2ccccc2C3)c(O)c(C(C)(C)C)c1.

What is the InChIKey of CID 157117680?

The InChIKey is MVRFBFPHCKAYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H73N3O2S2.C41H47N3OS.C34H36BINOPS.C33H36BINOPS/c1-55(2,3)49-37-47(38-50(53(49)62)56(4,5)6)64-35-19-33-60(43-21-15-13-16-22-43)45-29-25-41(26-30-45)59-42-27-31-46(32-28-42)61(44-23-17-14-18-24-44)34-20-36-65-48-39-51(57(7,8)9)54(63)52(40-48)58(10,11)12;1-41(2,3)39-30-38(46-27-11-26-43-35-21-23-37(24-22-35)44-36-15-8-5-9-16-36)29-33(40(39)45)14-10-25-42-34-19-17-32(18-20-34)28-31-12-6-4-7-13-31;1-34(2,3)31-22-30(39(35)36)23-32(33(31)38)40-18-10-9-17-37(28-13-5-4-6-14-28)29-16-15-26-19-24-11-7-8-12-25(24)20-27(26)21-29;1-33(2,3)30-23-29(38(34)35)24-31(32(30)37)39-21-11-10-20-36(27-14-8-5-9-15-27)28-18-16-26(17-19-28)22-25-12-6-4-7-13-25/h13-18,21-32,37-40,59,62-63H,19-20,33-36H2,1-12H3;4-9,12-13,15-24,29-30,42-45H,10-11,14,25-28H2,1-3H3;4-8,11-16,21-23,38H,9-10,17-20H2,1-3H3;4-9,12-19,23-24,37H,10-11,20-22H2,1-3H3.

What are the key properties of CID 157117680?

CID 157117680 has a molecular weight of 2877.13 g/mol, XLogP of 46.30, 51 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157117680 is sourced from PubChem (CID 157117680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).