CID 147692066

C31H23BN2O5 — CID 147692066

IUPAC—
SMILES[B]N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C)(C)CC(C)(C)O)C5=O
InChIInChI=1S/C31H23BN2O5/c1-30(2,13-31(3,4)39)33-26(35)18-9-5-14-16-7-11-20-25-21(29(38)34(32)28(20)37)12-8-17(23(16)25)15-6-10-19(27(33)36)24(18)22(14)15/h5-12,39H,13H2,1-4H3
InChIKeyQVZUPEHXGLXXCN-UHFFFAOYSA-N
MW514.35 g/mol
LogP4.95
Rot. Bonds3

About CID 147692066

CID 147692066 (PubChem CID 147692066) has the molecular formula C31H23BN2O5 and a molecular weight of 514.35 g/mol.

Molecular Properties

Compound NameCID 147692066
PubChem CID147692066
Molecular FormulaC31H23BN2O5
Molecular Weight514.35 g/mol
Exact Mass514.17
IUPAC Name—
SMILES[B]N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C)(C)CC(C)(C)O)C5=O
InChIInChI=1S/C31H23BN2O5/c1-30(2,13-31(3,4)39)33-26(35)18-9-5-14-16-7-11-20-25-21(29(38)34(32)28(20)37)12-8-17(23(16)25)15-6-10-19(27(33)36)24(18)22(14)15/h5-12,39H,13H2,1-4H3
InChIKeyQVZUPEHXGLXXCN-UHFFFAOYSA-N
XLogP4.95
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 147692066?
The IUPAC name of CID 147692066 (CID 147692066) is not available.
What is the SMILES notation for CID 147692066?
The canonical SMILES for CID 147692066 is [B]N1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C(C)(C)CC(C)(C)O)C5=O.
What is the InChIKey of CID 147692066?
The InChIKey is QVZUPEHXGLXXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23BN2O5/c1-30(2,13-31(3,4)39)33-26(35)18-9-5-14-16-7-11-20-25-21(29(38)34(32)28(20)37)12-8-17(23(16)25)15-6-10-19(27(33)36)24(18)22(14)15/h5-12,39H,13H2,1-4H3.
What are the key properties of CID 147692066?
CID 147692066 has a molecular weight of 514.35 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147692066 is sourced from PubChem (CID 147692066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).