CID 159189983

C102H138BCl4FN24O16P3 — CID 159189983

About CID 159189983

CID 159189983 (PubChem CID 159189983) has the molecular formula C102H138BCl4FN24O16P3 and a molecular weight of 2220.92 g/mol.

Molecular Properties

• Compound Name: CID 159189983
• PubChem CID: 159189983
• Molecular Formula: C102H138BCl4FN24O16P3
• Molecular Weight: 2220.92 g/mol
• Exact Mass: 2217.88
• IUPAC Name: —
• SMILES: C1CN(C2CCNC2)C1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCC2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(N2CCC2)C1.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCC3)C2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.Cl.[B].[H][H]
• InChI: InChI=1S/C29H35ClN7O3P.C26H31ClN7O4P.C19H18ClFN5O4P.C12H22N2O2.C9H15NO3.C7H14N2.B.ClH.H2/c1-5-27(38)32-22-15-23(25(40-2)16-24(22)37-14-11-19(18-37)36-12-8-13-36)34-29-31-17-20(30)28(35-29)33-21-9-6-7-10-26(21)41(3,4)39;1-38-23-14-21(33-12-9-17(16-33)32-10-6-11-32)22(34(35)36)13-20(23)30-26-28-15-18(27)25(31-26)29-19-7-4-5-8-24(19)39(2,3)37;1-30-16-8-12(21)15(26(27)28)9-14(16)24-19-22-10-11(20)18(25-19)23-13-6-4-5-7-17(13)31(2,3)29;1-12(2,3)16-11(15)14-8-5-10(9-14)13-6-4-7-13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-4-9(5-1)7-2-3-8-6-7;;;/h5-7,9-10,15-17,19H,1,8,11-14,18H2,2-4H3,(H,32,38)(H2,31,33,34,35);4-5,7-8,13-15,17H,6,9-12,16H2,1-3H3,(H2,28,29,30,31);4-10H,1-3H3,(H2,22,23,24,25);10H,4-9H2,1-3H3;4-6H2,1-3H3;7-8H,1-6H2;;2*1H
• InChIKey: WZPLGAMJLQOECQ-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 451.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 28
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2220.92
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159189983?

The IUPAC name of CID 159189983 (CID 159189983) is not available.

What is the SMILES notation for CID 159189983?

The canonical SMILES for CID 159189983 is C1CN(C2CCNC2)C1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCC2)C1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(N2CCC2)C1.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(N2CCC(N3CCC3)C2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.Cl.[B].[H][H].

What is the InChIKey of CID 159189983?

The InChIKey is WZPLGAMJLQOECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN7O3P.C26H31ClN7O4P.C19H18ClFN5O4P.C12H22N2O2.C9H15NO3.C7H14N2.B.ClH.H2/c1-5-27(38)32-22-15-23(25(40-2)16-24(22)37-14-11-19(18-37)36-12-8-13-36)34-29-31-17-20(30)28(35-29)33-21-9-6-7-10-26(21)41(3,4)39;1-38-23-14-21(33-12-9-17(16-33)32-10-6-11-32)22(34(35)36)13-20(23)30-26-28-15-18(27)25(31-26)29-19-7-4-5-8-24(19)39(2,3)37;1-30-16-8-12(21)15(26(27)28)9-14(16)24-19-22-10-11(20)18(25-19)23-13-6-4-5-7-17(13)31(2,3)29;1-12(2,3)16-11(15)14-8-5-10(9-14)13-6-4-7-13;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-4-9(5-1)7-2-3-8-6-7;;;/h5-7,9-10,15-17,19H,1,8,11-14,18H2,2-4H3,(H,32,38)(H2,31,33,34,35);4-5,7-8,13-15,17H,6,9-12,16H2,1-3H3,(H2,28,29,30,31);4-10H,1-3H3,(H2,22,23,24,25);10H,4-9H2,1-3H3;4-6H2,1-3H3;7-8H,1-6H2;;2*1H.

What are the key properties of CID 159189983?

CID 159189983 has a molecular weight of 2220.92 g/mol, XLogP of 18.51, 28 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159189983 is sourced from PubChem (CID 159189983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).