CID 159394662

C49H62B7N15O10 — CID 159394662

IUPAC—
SMILESC#CC.[B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B]C1CC(OCn2cc(C)nn2)C(CC#C)O1.[B][B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B][B]C1CC(OCn2cc(CC3OC([B])CC3OCn3cc(C)nn3)nn2)C(CC#C)O1
InChIInChI=1S/C19H24B3N6O4.C11H14BN3O2.C8H10B2N3O2.C8H10BN3O2.C3H4/c1-3-4-14-16(7-19(22-21)32-14)30-11-28-9-13(24-26-28)5-17-15(6-18(20)31-17)29-10-27-8-12(2)23-25-27;1-3-4-9-10(5-11(12)17-9)16-7-15-6-8(2)13-14-15;1-2-3-6-7(14-5-12-13-11)4-8(10-9)15-6;1-2-3-6-7(4-8(9)14-6)13-5-11-12-10;1-3-2/h1,8-9,14-19H,4-7,10-11H2,2H3;1,6,9-11H,4-5,7H2,2H3;1,6-8H,3-5H2;1,6-8H,3-5H2;1H,2H3
InChIKeyXMHIWDAQEIJSAK-UHFFFAOYSA-N
MW1096.81 g/mol
LogP1.70
Rot. Bonds23

About CID 159394662

CID 159394662 (PubChem CID 159394662) has the molecular formula C49H62B7N15O10 and a molecular weight of 1096.81 g/mol.

Molecular Properties

Compound NameCID 159394662
PubChem CID159394662
Molecular FormulaC49H62B7N15O10
Molecular Weight1096.81 g/mol
Exact Mass1097.55
IUPAC Name—
SMILESC#CC.[B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B]C1CC(OCn2cc(C)nn2)C(CC#C)O1.[B][B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B][B]C1CC(OCn2cc(CC3OC([B])CC3OCn3cc(C)nn3)nn2)C(CC#C)O1
InChIInChI=1S/C19H24B3N6O4.C11H14BN3O2.C8H10B2N3O2.C8H10BN3O2.C3H4/c1-3-4-14-16(7-19(22-21)32-14)30-11-28-9-13(24-26-28)5-17-15(6-18(20)31-17)29-10-27-8-12(2)23-25-27;1-3-4-9-10(5-11(12)17-9)16-7-15-6-8(2)13-14-15;1-2-3-6-7(14-5-12-13-11)4-8(10-9)15-6;1-2-3-6-7(4-8(9)14-6)13-5-11-12-10;1-3-2/h1,8-9,14-19H,4-7,10-11H2,2H3;1,6,9-11H,4-5,7H2,2H3;1,6-8H,3-5H2;1,6-8H,3-5H2;1H,2H3
InChIKeyXMHIWDAQEIJSAK-UHFFFAOYSA-N
XLogP1.70
TPSA281.95 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001096.81
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159394662?
The IUPAC name of CID 159394662 (CID 159394662) is not available.
What is the SMILES notation for CID 159394662?
The canonical SMILES for CID 159394662 is C#CC.[B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B]C1CC(OCn2cc(C)nn2)C(CC#C)O1.[B][B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B][B]C1CC(OCn2cc(CC3OC([B])CC3OCn3cc(C)nn3)nn2)C(CC#C)O1.
What is the InChIKey of CID 159394662?
The InChIKey is XMHIWDAQEIJSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24B3N6O4.C11H14BN3O2.C8H10B2N3O2.C8H10BN3O2.C3H4/c1-3-4-14-16(7-19(22-21)32-14)30-11-28-9-13(24-26-28)5-17-15(6-18(20)31-17)29-10-27-8-12(2)23-25-27;1-3-4-9-10(5-11(12)17-9)16-7-15-6-8(2)13-14-15;1-2-3-6-7(14-5-12-13-11)4-8(10-9)15-6;1-2-3-6-7(4-8(9)14-6)13-5-11-12-10;1-3-2/h1,8-9,14-19H,4-7,10-11H2,2H3;1,6,9-11H,4-5,7H2,2H3;1,6-8H,3-5H2;1,6-8H,3-5H2;1H,2H3.
What are the key properties of CID 159394662?
CID 159394662 has a molecular weight of 1096.81 g/mol, XLogP of 1.70, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159394662 is sourced from PubChem (CID 159394662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).