CID 158709924

C110H178B8BrCl7N14O4P8S8 — CID 158709924

About CID 158709924

CID 158709924 (PubChem CID 158709924) has the molecular formula C110H178B8BrCl7N14O4P8S8 and a molecular weight of 2679.63 g/mol.

Molecular Properties

• Compound Name: CID 158709924
• PubChem CID: 158709924
• Molecular Formula: C110H178B8BrCl7N14O4P8S8
• Molecular Weight: 2679.63 g/mol
• Exact Mass: 2674.76
• IUPAC Name: —
• SMILES: C.C.CC1CN(C)CCC1c1ccc(Cl)cc1.CN1CCC(c2ccc(Cl)cc2)C(C(=O)Cl)C1.[B]P(C)SCCN.[B]P(C)SCCNC(=O)C1CN(C)CCC1c1ccc(Cl)cc1.[B]P(C)SCCNC(=O)CBr.[B]P(C)SCCNC(=O)CN(CCSP([B])C)CC1CN(C)CCC1c1ccc(Cl)cc1.[B]P(C)SCCNCC1CN(C)CCC1c1ccc(Cl)cc1.[B]P(C)SCCNCCN(CCSP([B])C)CC1CN(C)CCC1c1ccc(Cl)cc1
• InChI: InChI=1S/C21H34B2ClN3OP2S2.C21H36B2ClN3P2S2.C16H23BClN2OPS.C16H25BClN2PS.C13H15Cl2NO.C13H18ClN.C5H10BBrNOPS.C3H9BNPS.2CH4/c1-26-10-8-20(17-4-6-19(24)7-5-17)18(14-26)15-27(11-13-32-30(3)23)16-21(28)25-9-12-31-29(2)22;1-26-11-8-21(18-4-6-20(24)7-5-18)19(16-26)17-27(13-15-31-29(3)23)12-9-25-10-14-30-28(2)22;1-20-9-7-14(12-3-5-13(18)6-4-12)15(11-20)16(21)19-8-10-23-22(2)17;1-20-9-7-16(13-3-5-15(18)6-4-13)14(12-20)11-19-8-10-22-21(2)17;1-16-7-6-11(12(8-16)13(15)17)9-2-4-10(14)5-3-9;1-10-9-15(2)8-7-13(10)11-3-5-12(14)6-4-11;1-10(6)11-3-2-8-5(9)4-7;1-6(4)7-3-2-5;;/h4-7,18,20H,8-16H2,1-3H3,(H,25,28);4-7,19,21,25H,8-17H2,1-3H3;3-6,14-15H,7-11H2,1-2H3,(H,19,21);3-6,14,16,19H,7-12H2,1-2H3;2-5,11-12H,6-8H2,1H3;3-6,10,13H,7-9H2,1-2H3;2-4H2,1H3,(H,8,9);2-3,5H2,1H3;2*1H4
• InChIKey: LNVUVTBYYUUCLM-UHFFFAOYSA-N
• XLogP: 26.51
• TPSA: 180.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 51
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2679.63
LogP ≤ 5	26.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158709924?

The IUPAC name of CID 158709924 (CID 158709924) is not available.

What is the SMILES notation for CID 158709924?

The canonical SMILES for CID 158709924 is C.C.CC1CN(C)CCC1c1ccc(Cl)cc1.CN1CCC(c2ccc(Cl)cc2)C(C(=O)Cl)C1.[B]P(C)SCCN.[B]P(C)SCCNC(=O)C1CN(C)CCC1c1ccc(Cl)cc1.[B]P(C)SCCNC(=O)CBr.[B]P(C)SCCNC(=O)CN(CCSP([B])C)CC1CN(C)CCC1c1ccc(Cl)cc1.[B]P(C)SCCNCC1CN(C)CCC1c1ccc(Cl)cc1.[B]P(C)SCCNCCN(CCSP([B])C)CC1CN(C)CCC1c1ccc(Cl)cc1.

What is the InChIKey of CID 158709924?

The InChIKey is LNVUVTBYYUUCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34B2ClN3OP2S2.C21H36B2ClN3P2S2.C16H23BClN2OPS.C16H25BClN2PS.C13H15Cl2NO.C13H18ClN.C5H10BBrNOPS.C3H9BNPS.2CH4/c1-26-10-8-20(17-4-6-19(24)7-5-17)18(14-26)15-27(11-13-32-30(3)23)16-21(28)25-9-12-31-29(2)22;1-26-11-8-21(18-4-6-20(24)7-5-18)19(16-26)17-27(13-15-31-29(3)23)12-9-25-10-14-30-28(2)22;1-20-9-7-14(12-3-5-13(18)6-4-12)15(11-20)16(21)19-8-10-23-22(2)17;1-20-9-7-16(13-3-5-15(18)6-4-13)14(12-20)11-19-8-10-22-21(2)17;1-16-7-6-11(12(8-16)13(15)17)9-2-4-10(14)5-3-9;1-10-9-15(2)8-7-13(10)11-3-5-12(14)6-4-11;1-10(6)11-3-2-8-5(9)4-7;1-6(4)7-3-2-5;;/h4-7,18,20H,8-16H2,1-3H3,(H,25,28);4-7,19,21,25H,8-17H2,1-3H3;3-6,14-15H,7-11H2,1-2H3,(H,19,21);3-6,14,16,19H,7-12H2,1-2H3;2-5,11-12H,6-8H2,1H3;3-6,10,13H,7-9H2,1-2H3;2-4H2,1H3,(H,8,9);2-3,5H2,1H3;2*1H4.

What are the key properties of CID 158709924?

CID 158709924 has a molecular weight of 2679.63 g/mol, XLogP of 26.51, 51 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158709924 is sourced from PubChem (CID 158709924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).