CID 159993073

C30H34BClN3O4P — CID 159993073

IUPAC—
SMILES[B]C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(COP(=O)(Cl)N2CCN(C(C)=O)CC2)O1
InChIInChI=1S/C30H34BClN3O4P/c1-24(36)33-17-19-35(20-18-33)40(32,37)38-23-28-21-34(22-29(31)39-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,28-29H,17-23H2,1H3
InChIKeyONYVYXOWZIPHER-UHFFFAOYSA-N
MW577.86 g/mol
LogP4.70
Rot. Bonds8

About CID 159993073

CID 159993073 (PubChem CID 159993073) has the molecular formula C30H34BClN3O4P and a molecular weight of 577.86 g/mol.

Molecular Properties

Compound NameCID 159993073
PubChem CID159993073
Molecular FormulaC30H34BClN3O4P
Molecular Weight577.86 g/mol
Exact Mass577.21
IUPAC Name—
SMILES[B]C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(COP(=O)(Cl)N2CCN(C(C)=O)CC2)O1
InChIInChI=1S/C30H34BClN3O4P/c1-24(36)33-17-19-35(20-18-33)40(32,37)38-23-28-21-34(22-29(31)39-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,28-29H,17-23H2,1H3
InChIKeyONYVYXOWZIPHER-UHFFFAOYSA-N
XLogP4.70
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.86
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159993073?
The IUPAC name of CID 159993073 (CID 159993073) is not available.
What is the SMILES notation for CID 159993073?
The canonical SMILES for CID 159993073 is [B]C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(COP(=O)(Cl)N2CCN(C(C)=O)CC2)O1.
What is the InChIKey of CID 159993073?
The InChIKey is ONYVYXOWZIPHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BClN3O4P/c1-24(36)33-17-19-35(20-18-33)40(32,37)38-23-28-21-34(22-29(31)39-28)30(25-11-5-2-6-12-25,26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-16,28-29H,17-23H2,1H3.
What are the key properties of CID 159993073?
CID 159993073 has a molecular weight of 577.86 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159993073 is sourced from PubChem (CID 159993073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).