CID 59725619

C28H30BClN6O7S — CID 59725619

IUPAC—
SMILES[B]C(NNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl)OC
InChIInChI=1S/C28H30BClN6O7S/c1-34(2)8-9-43-18-4-7-22-16(10-18)11-23(31-22)27(37)35-15-17(14-30)26-20-6-5-19(44(40,41)33-32-28(29)42-3)12-21(20)24(36(38)39)13-25(26)35/h4-7,10-13,17,28,31-33H,8-9,14-15H2,1-3H3
InChIKeyUGVKGRIPXONOOB-UHFFFAOYSA-N
MW640.92 g/mol
LogP3.03
Rot. Bonds12

About CID 59725619

CID 59725619 (PubChem CID 59725619) has the molecular formula C28H30BClN6O7S and a molecular weight of 640.92 g/mol.

Molecular Properties

Compound NameCID 59725619
PubChem CID59725619
Molecular FormulaC28H30BClN6O7S
Molecular Weight640.92 g/mol
Exact Mass640.17
IUPAC Name—
SMILES[B]C(NNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl)OC
InChIInChI=1S/C28H30BClN6O7S/c1-34(2)8-9-43-18-4-7-22-16(10-18)11-23(31-22)27(37)35-15-17(14-30)26-20-6-5-19(44(40,41)33-32-28(29)42-3)12-21(20)24(36(38)39)13-25(26)35/h4-7,10-13,17,28,31-33H,8-9,14-15H2,1-3H3
InChIKeyUGVKGRIPXONOOB-UHFFFAOYSA-N
XLogP3.03
TPSA159.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.92
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59725619?
The IUPAC name of CID 59725619 (CID 59725619) is not available.
What is the SMILES notation for CID 59725619?
The canonical SMILES for CID 59725619 is [B]C(NNS(=O)(=O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)c1cc2cc(OCCN(C)C)ccc2[nH]1)CC3CCl)OC.
What is the InChIKey of CID 59725619?
The InChIKey is UGVKGRIPXONOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BClN6O7S/c1-34(2)8-9-43-18-4-7-22-16(10-18)11-23(31-22)27(37)35-15-17(14-30)26-20-6-5-19(44(40,41)33-32-28(29)42-3)12-21(20)24(36(38)39)13-25(26)35/h4-7,10-13,17,28,31-33H,8-9,14-15H2,1-3H3.
What are the key properties of CID 59725619?
CID 59725619 has a molecular weight of 640.92 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59725619 is sourced from PubChem (CID 59725619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).