CID 167515883

C32H21BO7 — CID 167515883

IUPAC—
SMILES[B]c1c(O)c(O)c2c(-c3ccccc3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4ccccc4)cc3)c2c1O
InChIInChI=1S/C32H21BO7/c33-25-26(34)21-20(18-13-11-16(12-14-18)15-7-3-1-4-8-15)24-23(28(36)31(39)32(40)29(24)37)19(17-9-5-2-6-10-17)22(21)27(35)30(25)38/h1-14,34-40H
InChIKeyIQCVVFQCBIXASQ-UHFFFAOYSA-N
MW528.33 g/mol
LogP5.73
Rot. Bonds3

About CID 167515883

CID 167515883 (PubChem CID 167515883) has the molecular formula C32H21BO7 and a molecular weight of 528.33 g/mol.

Molecular Properties

Compound NameCID 167515883
PubChem CID167515883
Molecular FormulaC32H21BO7
Molecular Weight528.33 g/mol
Exact Mass528.14
IUPAC Name—
SMILES[B]c1c(O)c(O)c2c(-c3ccccc3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4ccccc4)cc3)c2c1O
InChIInChI=1S/C32H21BO7/c33-25-26(34)21-20(18-13-11-16(12-14-18)15-7-3-1-4-8-15)24-23(28(36)31(39)32(40)29(24)37)19(17-9-5-2-6-10-17)22(21)27(35)30(25)38/h1-14,34-40H
InChIKeyIQCVVFQCBIXASQ-UHFFFAOYSA-N
XLogP5.73
TPSA141.61 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.33
LogP ≤ 55.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 167515883?
The IUPAC name of CID 167515883 (CID 167515883) is not available.
What is the SMILES notation for CID 167515883?
The canonical SMILES for CID 167515883 is [B]c1c(O)c(O)c2c(-c3ccccc3)c3c(O)c(O)c(O)c(O)c3c(-c3ccc(-c4ccccc4)cc3)c2c1O.
What is the InChIKey of CID 167515883?
The InChIKey is IQCVVFQCBIXASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21BO7/c33-25-26(34)21-20(18-13-11-16(12-14-18)15-7-3-1-4-8-15)24-23(28(36)31(39)32(40)29(24)37)19(17-9-5-2-6-10-17)22(21)27(35)30(25)38/h1-14,34-40H.
What are the key properties of CID 167515883?
CID 167515883 has a molecular weight of 528.33 g/mol, XLogP of 5.73, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167515883 is sourced from PubChem (CID 167515883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).