CID 159347839

C123H183BClN6O11P2+2 — CID 159347839

About CID 159347839

CID 159347839 (PubChem CID 159347839) has the molecular formula C123H183BClN6O11P2+2 and a molecular weight of 2030.06 g/mol.

Molecular Properties

• Compound Name: CID 159347839
• PubChem CID: 159347839
• Molecular Formula: C123H183BClN6O11P2+2
• Molecular Weight: 2030.06 g/mol
• Exact Mass: 2028.32
• IUPAC Name: —
• SMILES: CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2c2ccc(CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)cc2)C(C)(C)c2ccccc21.CO.C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(O[B]O)cc1
• InChI: InChI=1S/C61H89N3O4P.C32H36ClN2.C29H54BNO6P.CH4O/c1-60(2)53-34-25-27-36-55(53)62(5)57(60)44-42-50-32-30-33-51(43-45-58-61(3,4)54-35-26-28-37-56(54)63(58)6)59(50)52-40-38-49(39-41-52)31-24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-29-47-67-69(65,66)68-48-46-64(7,8)9;1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;1-31(2,3)25-27-36-38(33,34)35-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(24-22-28)37-30-32;1-2/h25-28,34-45H,10-24,29-33,46-48H2,1-9H3;7-10,14-21H,11-13H2,1-6H3;21-24,32H,4-20,25-27H2,1-3H3;2H,1H3/q2*+1
• InChIKey: JVDBJVGHBRSZBQ-UHFFFAOYSA-N
• XLogP: 29.47
• TPSA: 179.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 57
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2030.06
LogP ≤ 5	29.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159347839?

The IUPAC name of CID 159347839 (CID 159347839) is not available.

What is the SMILES notation for CID 159347839?

The canonical SMILES for CID 159347839 is CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2c2ccc(CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C)cc2)C(C)(C)c2ccccc21.CO.C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc(O[B]O)cc1.

What is the InChIKey of CID 159347839?

The InChIKey is JVDBJVGHBRSZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H89N3O4P.C32H36ClN2.C29H54BNO6P.CH4O/c1-60(2)53-34-25-27-36-55(53)62(5)57(60)44-42-50-32-30-33-51(43-45-58-61(3,4)54-35-26-28-37-56(54)63(58)6)59(50)52-40-38-49(39-41-52)31-24-22-20-18-16-14-12-10-11-13-15-17-19-21-23-29-47-67-69(65,66)68-48-46-64(7,8)9;1-31(2)24-14-7-9-16-26(24)34(5)28(31)20-18-22-12-11-13-23(30(22)33)19-21-29-32(3,4)25-15-8-10-17-27(25)35(29)6;1-31(2,3)25-27-36-38(33,34)35-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(24-22-28)37-30-32;1-2/h25-28,34-45H,10-24,29-33,46-48H2,1-9H3;7-10,14-21H,11-13H2,1-6H3;21-24,32H,4-20,25-27H2,1-3H3;2H,1H3/q2*+1;;.

What are the key properties of CID 159347839?

CID 159347839 has a molecular weight of 2030.06 g/mol, XLogP of 29.47, 57 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159347839 is sourced from PubChem (CID 159347839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).