CID 160962043

C58H123B3N6O10P4 — CID 160962043

About CID 160962043

CID 160962043 (PubChem CID 160962043) has the molecular formula C58H123B3N6O10P4 and a molecular weight of 1220.99 g/mol.

Molecular Properties

• Compound Name: CID 160962043
• PubChem CID: 160962043
• Molecular Formula: C58H123B3N6O10P4
• Molecular Weight: 1220.99 g/mol
• Exact Mass: 1220.85
• IUPAC Name: —
• SMILES: CC(C)N(C(C)C)P(OCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C.[B][C@H]1CC(O)[C@@H](CC)O1.[B][C@H]1CC(OP(OCCOP(OC2C[C@H]([B])O[C@@H]2CC)N(C(C)C)C(C)C)N(C(C)C)C(C)C)[C@@H](CC)O1
• InChI: InChI=1S/C26H52B2N2O6P2.C26H60N4O2P2.C6H11BO2/c1-11-21-23(15-25(27)33-21)35-37(29(17(3)4)18(5)6)31-13-14-32-38(30(19(7)8)20(9)10)36-24-16-26(28)34-22(24)12-2;1-19(2)27(20(3)4)33(28(21(5)6)22(7)8)31-17-18-32-34(29(23(9)10)24(11)12)30(25(13)14)26(15)16;1-2-5-4(8)3-6(7)9-5/h17-26H,11-16H2,1-10H3;19-26H,17-18H2,1-16H3;4-6,8H,2-3H2,1H3/t21-,22-,23?,24?,25-,26-,37?,38?;;4?,5-,6-/m1.1/s1
• InChIKey: DLWJUXVZNDEQAF-YLJFYNRBSA-N
• XLogP: 13.86
• TPSA: 122.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1220.99
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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 160962043?

The IUPAC name of CID 160962043 (CID 160962043) is not available.

What is the SMILES notation for CID 160962043?

The canonical SMILES for CID 160962043 is CC(C)N(C(C)C)P(OCCOP(N(C(C)C)C(C)C)N(C(C)C)C(C)C)N(C(C)C)C(C)C.[B][C@H]1CC(O)[C@@H](CC)O1.[B][C@H]1CC(OP(OCCOP(OC2C[C@H]([B])O[C@@H]2CC)N(C(C)C)C(C)C)N(C(C)C)C(C)C)[C@@H](CC)O1.

What is the InChIKey of CID 160962043?

The InChIKey is DLWJUXVZNDEQAF-YLJFYNRBSA-N. The full InChI is InChI=1S/C26H52B2N2O6P2.C26H60N4O2P2.C6H11BO2/c1-11-21-23(15-25(27)33-21)35-37(29(17(3)4)18(5)6)31-13-14-32-38(30(19(7)8)20(9)10)36-24-16-26(28)34-22(24)12-2;1-19(2)27(20(3)4)33(28(21(5)6)22(7)8)31-17-18-32-34(29(23(9)10)24(11)12)30(25(13)14)26(15)16;1-2-5-4(8)3-6(7)9-5/h17-26H,11-16H2,1-10H3;19-26H,17-18H2,1-16H3;4-6,8H,2-3H2,1H3/t21-,22-,23?,24?,25-,26-,37?,38?;;4?,5-,6-/m1.1/s1.

What are the key properties of CID 160962043?

CID 160962043 has a molecular weight of 1220.99 g/mol, XLogP of 13.86, 35 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160962043 is sourced from PubChem (CID 160962043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).