CID 157448886

C165H238B6Cl2N24O15P6 — CID 157448886

About CID 157448886

CID 157448886 (PubChem CID 157448886) has the molecular formula C165H238B6Cl2N24O15P6 and a molecular weight of 3119.49 g/mol.

Molecular Properties

• Compound Name: CID 157448886
• PubChem CID: 157448886
• Molecular Formula: C165H238B6Cl2N24O15P6
• Molecular Weight: 3119.49 g/mol
• Exact Mass: 3117.70
• IUPAC Name: —
• SMILES: C=C1CCC(N2Cc3c(ccc(N4CCC(CC5CCN(CCP[B]C)CC5)CC4)c3Cl)C2=O)C(=O)N1.C=C1CCC(N2Cc3c(ccc(N4CCC(OC5CCN(CCP[B]C)CC5)CC4)c3Cl)C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCC(CC5CCN(CCP[B]C)CC5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCC(OC5CCN(CCP[B]C)CC5)CC4)ccc3C2=O)C(=O)N1.C=C1CC[C@H](N2Cc3cc(N4CCC(CC5CCN(CCP[B]C)CC5)CC4)ccc3C2=O)C(=O)N1.C=C1CC[C@H](N2Cc3cc(N4CCC(OC5CCN(CCP[B]C)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H40BClN4O2P.2C28H41BN4O2P.C27H38BClN4O3P.2C27H39BN4O3P/c1-19-3-5-25(27(35)31-19)34-18-23-22(28(34)36)4-6-24(26(23)30)33-13-9-21(10-14-33)17-20-7-11-32(12-8-20)15-16-37-29-2;2*1-20-3-6-26(27(34)30-20)33-19-23-18-24(4-5-25(23)28(33)35)32-13-9-22(10-14-32)17-21-7-11-31(12-8-21)15-16-36-29-2;1-18-3-5-24(26(34)30-18)33-17-22-21(27(33)35)4-6-23(25(22)29)32-13-9-20(10-14-32)36-19-7-11-31(12-8-19)15-16-37-28-2;2*1-19-3-6-25(26(33)29-19)32-18-20-17-21(4-5-24(20)27(32)34)31-13-9-23(10-14-31)35-22-7-11-30(12-8-22)15-16-36-28-2/h4,6,20-21,25,37H,1,3,5,7-18H2,2H3,(H,31,35);2*4-5,18,21-22,26,36H,1,3,6-17,19H2,2H3,(H,30,34);4,6,19-20,24,37H,1,3,5,7-17H2,2H3,(H,30,34);2*4-5,17,22-23,25,36H,1,3,6-16,18H2,2H3,(H,29,33)/t;26-;;;25-;/m.0..0./s1
• InChIKey: SXZBHVOBFYVABS-YSCHXJENSA-N
• XLogP: 23.29
• TPSA: 363.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 218
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3119.49
LogP ≤ 5	23.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 157448886?

The IUPAC name of CID 157448886 (CID 157448886) is not available.

What is the SMILES notation for CID 157448886?

The canonical SMILES for CID 157448886 is C=C1CCC(N2Cc3c(ccc(N4CCC(CC5CCN(CCP[B]C)CC5)CC4)c3Cl)C2=O)C(=O)N1.C=C1CCC(N2Cc3c(ccc(N4CCC(OC5CCN(CCP[B]C)CC5)CC4)c3Cl)C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCC(CC5CCN(CCP[B]C)CC5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCC(OC5CCN(CCP[B]C)CC5)CC4)ccc3C2=O)C(=O)N1.C=C1CC[C@H](N2Cc3cc(N4CCC(CC5CCN(CCP[B]C)CC5)CC4)ccc3C2=O)C(=O)N1.C=C1CC[C@H](N2Cc3cc(N4CCC(OC5CCN(CCP[B]C)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of CID 157448886?

The InChIKey is SXZBHVOBFYVABS-YSCHXJENSA-N. The full InChI is InChI=1S/C28H40BClN4O2P.2C28H41BN4O2P.C27H38BClN4O3P.2C27H39BN4O3P/c1-19-3-5-25(27(35)31-19)34-18-23-22(28(34)36)4-6-24(26(23)30)33-13-9-21(10-14-33)17-20-7-11-32(12-8-20)15-16-37-29-2;2*1-20-3-6-26(27(34)30-20)33-19-23-18-24(4-5-25(23)28(33)35)32-13-9-22(10-14-32)17-21-7-11-31(12-8-21)15-16-36-29-2;1-18-3-5-24(26(34)30-18)33-17-22-21(27(33)35)4-6-23(25(22)29)32-13-9-20(10-14-32)36-19-7-11-31(12-8-19)15-16-37-28-2;2*1-19-3-6-25(26(33)29-19)32-18-20-17-21(4-5-24(20)27(32)34)31-13-9-23(10-14-31)35-22-7-11-30(12-8-22)15-16-36-28-2/h4,6,20-21,25,37H,1,3,5,7-18H2,2H3,(H,31,35);2*4-5,18,21-22,26,36H,1,3,6-17,19H2,2H3,(H,30,34);4,6,19-20,24,37H,1,3,5,7-17H2,2H3,(H,30,34);2*4-5,17,22-23,25,36H,1,3,6-16,18H2,2H3,(H,29,33)/t;26-;;;25-;/m.0..0./s1.

What are the key properties of CID 157448886?

CID 157448886 has a molecular weight of 3119.49 g/mol, XLogP of 23.29, 48 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157448886 is sourced from PubChem (CID 157448886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).