CID 160962043

C58H123B3N6O10P4 — CID 160962043

IUPAC—
SMILESCC(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
InChIInChI=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
InChIKeyDLWJUXVZNDEQAF-YLJFYNRBSA-N
MW1220.99 g/mol
LogP13.86
Rot. Bonds35

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 NameCID 160962043
PubChem CID160962043
Molecular FormulaC58H123B3N6O10P4
Molecular Weight1220.99 g/mol
Exact Mass1220.85
IUPAC Name—
SMILESCC(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
InChIInChI=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
InChIKeyDLWJUXVZNDEQAF-YLJFYNRBSA-N
XLogP13.86
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001220.99
LogP ≤ 513.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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'}

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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).