CID 20608804

C32H27BN5O3 — CID 20608804

IUPAC—
SMILESNc1cc2c3c(cccc3c1)C(=O)N(CCC[B]CCCNc1ccc3ncn4c5ccccc5c(=O)c1c34)C2=O
InChIInChI=1S/C32H27BN5O3/c34-20-16-19-6-3-8-22-27(19)23(17-20)32(41)37(31(22)40)15-5-13-33-12-4-14-35-24-10-11-25-29-28(24)30(39)21-7-1-2-9-26(21)38(29)18-36-25/h1-3,6-11,16-18,35H,4-5,12-15,34H2
InChIKeyFWBHXJOCQVZDMC-UHFFFAOYSA-N
MW540.41 g/mol
LogP5.20
Rot. Bonds9

About CID 20608804

CID 20608804 (PubChem CID 20608804) has the molecular formula C32H27BN5O3 and a molecular weight of 540.41 g/mol.

Molecular Properties

Compound NameCID 20608804
PubChem CID20608804
Molecular FormulaC32H27BN5O3
Molecular Weight540.41 g/mol
Exact Mass540.22
IUPAC Name—
SMILESNc1cc2c3c(cccc3c1)C(=O)N(CCC[B]CCCNc1ccc3ncn4c5ccccc5c(=O)c1c34)C2=O
InChIInChI=1S/C32H27BN5O3/c34-20-16-19-6-3-8-22-27(19)23(17-20)32(41)37(31(22)40)15-5-13-33-12-4-14-35-24-10-11-25-29-28(24)30(39)21-7-1-2-9-26(21)38(29)18-36-25/h1-3,6-11,16-18,35H,4-5,12-15,34H2
InChIKeyFWBHXJOCQVZDMC-UHFFFAOYSA-N
XLogP5.20
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20608804?
The IUPAC name of CID 20608804 (CID 20608804) is not available.
What is the SMILES notation for CID 20608804?
The canonical SMILES for CID 20608804 is Nc1cc2c3c(cccc3c1)C(=O)N(CCC[B]CCCNc1ccc3ncn4c5ccccc5c(=O)c1c34)C2=O.
What is the InChIKey of CID 20608804?
The InChIKey is FWBHXJOCQVZDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BN5O3/c34-20-16-19-6-3-8-22-27(19)23(17-20)32(41)37(31(22)40)15-5-13-33-12-4-14-35-24-10-11-25-29-28(24)30(39)21-7-1-2-9-26(21)38(29)18-36-25/h1-3,6-11,16-18,35H,4-5,12-15,34H2.
What are the key properties of CID 20608804?
CID 20608804 has a molecular weight of 540.41 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20608804 is sourced from PubChem (CID 20608804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).