CID 158825006

C43H59B7N24O10 — CID 158825006

IUPAC—
SMILESCN=[N+]=[N-].[B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B]C1CC(OCN=[N+]=[N-])C(Cc2cn(C)nn2)O1.[B][B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B][B]C1CC(OCN=[N+]=[N-])C(Cc2cn(COC3CC([B])OC3Cc3cn(C)nn3)nn2)O1
InChIInChI=1S/C17H23B3N9O4.C9H13BN6O2.C8H10B2N3O2.C8H10BN3O2.CH3N3/c1-28-6-10(23-26-28)2-14-12(4-16(18)32-14)31-9-29-7-11(24-27-29)3-15-13(30-8-22-25-21)5-17(20-19)33-15;1-16-4-6(13-15-16)2-8-7(3-9(10)18-8)17-5-12-14-11;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;1-3-4-2/h6-7,12-17H,2-5,8-9H2,1H3;4,7-9H,2-3,5H2,1H3;1,6-8H,3-5H2;1,6-8H,3-5H2;1H3
InChIKeySYSYRSQCQSHZQE-UHFFFAOYSA-N
MW1147.79 g/mol
LogP2.11
Rot. Bonds25

About CID 158825006

CID 158825006 (PubChem CID 158825006) has the molecular formula C43H59B7N24O10 and a molecular weight of 1147.79 g/mol.

Molecular Properties

Compound NameCID 158825006
PubChem CID158825006
Molecular FormulaC43H59B7N24O10
Molecular Weight1147.79 g/mol
Exact Mass1148.55
IUPAC Name—
SMILESCN=[N+]=[N-].[B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B]C1CC(OCN=[N+]=[N-])C(Cc2cn(C)nn2)O1.[B][B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B][B]C1CC(OCN=[N+]=[N-])C(Cc2cn(COC3CC([B])OC3Cc3cn(C)nn3)nn2)O1
InChIInChI=1S/C17H23B3N9O4.C9H13BN6O2.C8H10B2N3O2.C8H10BN3O2.CH3N3/c1-28-6-10(23-26-28)2-14-12(4-16(18)32-14)31-9-29-7-11(24-27-29)3-15-13(30-8-22-25-21)5-17(20-19)33-15;1-16-4-6(13-15-16)2-8-7(3-9(10)18-8)17-5-12-14-11;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;1-3-4-2/h6-7,12-17H,2-5,8-9H2,1H3;4,7-9H,2-3,5H2,1H3;1,6-8H,3-5H2;1,6-8H,3-5H2;1H3
InChIKeySYSYRSQCQSHZQE-UHFFFAOYSA-N
XLogP2.11
TPSA428.23 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.79
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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 158825006?
The IUPAC name of CID 158825006 (CID 158825006) is not available.
What is the SMILES notation for CID 158825006?
The canonical SMILES for CID 158825006 is CN=[N+]=[N-].[B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B]C1CC(OCN=[N+]=[N-])C(Cc2cn(C)nn2)O1.[B][B]C1CC(OCN=[N+]=[N-])C(CC#C)O1.[B][B]C1CC(OCN=[N+]=[N-])C(Cc2cn(COC3CC([B])OC3Cc3cn(C)nn3)nn2)O1.
What is the InChIKey of CID 158825006?
The InChIKey is SYSYRSQCQSHZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23B3N9O4.C9H13BN6O2.C8H10B2N3O2.C8H10BN3O2.CH3N3/c1-28-6-10(23-26-28)2-14-12(4-16(18)32-14)31-9-29-7-11(24-27-29)3-15-13(30-8-22-25-21)5-17(20-19)33-15;1-16-4-6(13-15-16)2-8-7(3-9(10)18-8)17-5-12-14-11;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;1-3-4-2/h6-7,12-17H,2-5,8-9H2,1H3;4,7-9H,2-3,5H2,1H3;1,6-8H,3-5H2;1,6-8H,3-5H2;1H3.
What are the key properties of CID 158825006?
CID 158825006 has a molecular weight of 1147.79 g/mol, XLogP of 2.11, 25 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158825006 is sourced from PubChem (CID 158825006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).