CID 88564157

C30H26BN2O6 — CID 88564157

IUPAC—
SMILESCN(CCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)Cc1ccccc1O[B]O
InChIInChI=1S/C30H26BN2O6/c1-33(18-19-6-2-5-9-26(19)39-31-37)15-14-32-30(36)23-8-4-3-7-22(23)29-24-12-10-20(34)16-27(24)38-28-17-21(35)11-13-25(28)29/h2-13,16-17,34,37H,14-15,18H2,1H3,(H,32,36)
InChIKeyYPGMASHJJLOXKF-UHFFFAOYSA-N
MW521.36 g/mol
LogP4.04
Rot. Bonds9

About CID 88564157

CID 88564157 (PubChem CID 88564157) has the molecular formula C30H26BN2O6 and a molecular weight of 521.36 g/mol.

Molecular Properties

Compound NameCID 88564157
PubChem CID88564157
Molecular FormulaC30H26BN2O6
Molecular Weight521.36 g/mol
Exact Mass521.19
IUPAC Name—
SMILESCN(CCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)Cc1ccccc1O[B]O
InChIInChI=1S/C30H26BN2O6/c1-33(18-19-6-2-5-9-26(19)39-31-37)15-14-32-30(36)23-8-4-3-7-22(23)29-24-12-10-20(34)16-27(24)38-28-17-21(35)11-13-25(28)29/h2-13,16-17,34,37H,14-15,18H2,1H3,(H,32,36)
InChIKeyYPGMASHJJLOXKF-UHFFFAOYSA-N
XLogP4.04
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.36
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 88564157?
The IUPAC name of CID 88564157 (CID 88564157) is not available.
What is the SMILES notation for CID 88564157?
The canonical SMILES for CID 88564157 is CN(CCNC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12)Cc1ccccc1O[B]O.
What is the InChIKey of CID 88564157?
The InChIKey is YPGMASHJJLOXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26BN2O6/c1-33(18-19-6-2-5-9-26(19)39-31-37)15-14-32-30(36)23-8-4-3-7-22(23)29-24-12-10-20(34)16-27(24)38-28-17-21(35)11-13-25(28)29/h2-13,16-17,34,37H,14-15,18H2,1H3,(H,32,36).
What are the key properties of CID 88564157?
CID 88564157 has a molecular weight of 521.36 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88564157 is sourced from PubChem (CID 88564157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).