CID 153335451

C40H47B2N7O3S — CID 153335451

IUPAC—
SMILES[B]C([B])(COC1C=CN(c2ccc3c(n2)N2CC(CC2(C)C)C(C)CCNc2nc(ccc2OCc2ccccc2)SNC3=O)N1)C1C2(CC2)C12CC2
InChIInChI=1S/C40H47B2N7O3S/c1-25-13-19-43-33-29(51-23-26-7-5-4-6-8-26)10-12-32(45-33)53-47-35(50)28-9-11-30(44-34(28)48-22-27(25)21-37(48,2)3)49-20-14-31(46-49)52-24-40(41,42)36-38(15-16-38)39(36)17-18-39/h4-12,14,20,25,27,31,36,46H,13,15-19,21-24H2,1-3H3,(H,43,45)(H,47,50)
InChIKeyQJEQRHKMHMXNCX-UHFFFAOYSA-N
MW727.55 g/mol
LogP6.37
Rot. Bonds8

About CID 153335451

CID 153335451 (PubChem CID 153335451) has the molecular formula C40H47B2N7O3S and a molecular weight of 727.55 g/mol.

Molecular Properties

Compound NameCID 153335451
PubChem CID153335451
Molecular FormulaC40H47B2N7O3S
Molecular Weight727.55 g/mol
Exact Mass727.36
IUPAC Name—
SMILES[B]C([B])(COC1C=CN(c2ccc3c(n2)N2CC(CC2(C)C)C(C)CCNc2nc(ccc2OCc2ccccc2)SNC3=O)N1)C1C2(CC2)C12CC2
InChIInChI=1S/C40H47B2N7O3S/c1-25-13-19-43-33-29(51-23-26-7-5-4-6-8-26)10-12-32(45-33)53-47-35(50)28-9-11-30(44-34(28)48-22-27(25)21-37(48,2)3)49-20-14-31(46-49)52-24-40(41,42)36-38(15-16-38)39(36)17-18-39/h4-12,14,20,25,27,31,36,46H,13,15-19,21-24H2,1-3H3,(H,43,45)(H,47,50)
InChIKeyQJEQRHKMHMXNCX-UHFFFAOYSA-N
XLogP6.37
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.55
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153335451?
The IUPAC name of CID 153335451 (CID 153335451) is not available.
What is the SMILES notation for CID 153335451?
The canonical SMILES for CID 153335451 is [B]C([B])(COC1C=CN(c2ccc3c(n2)N2CC(CC2(C)C)C(C)CCNc2nc(ccc2OCc2ccccc2)SNC3=O)N1)C1C2(CC2)C12CC2.
What is the InChIKey of CID 153335451?
The InChIKey is QJEQRHKMHMXNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47B2N7O3S/c1-25-13-19-43-33-29(51-23-26-7-5-4-6-8-26)10-12-32(45-33)53-47-35(50)28-9-11-30(44-34(28)48-22-27(25)21-37(48,2)3)49-20-14-31(46-49)52-24-40(41,42)36-38(15-16-38)39(36)17-18-39/h4-12,14,20,25,27,31,36,46H,13,15-19,21-24H2,1-3H3,(H,43,45)(H,47,50).
What are the key properties of CID 153335451?
CID 153335451 has a molecular weight of 727.55 g/mol, XLogP of 6.37, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153335451 is sourced from PubChem (CID 153335451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).