CID 123989384

C31H45BN3O5 — CID 123989384

IUPAC—
SMILESCOC(=O)N(C)C(C(=O)N1CCC/C1=C1\N=C(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)CC2C(C)C12)C(C)C
InChIInChI=1S/C31H45BN3O5/c1-18(2)27(34(8)29(37)39-9)28(36)35-16-10-11-24(35)26-25-19(3)22(25)17-23(33-26)20-12-14-21(15-13-20)32-40-31(6,7)30(4,5)38/h12-15,18-19,22,25,27,38H,10-11,16-17H2,1-9H3/b26-24+
InChIKeyWVHKCCILAUMFGM-SHHOIMCASA-N
MW550.53 g/mol
LogP4.13
Rot. Bonds8

About CID 123989384

CID 123989384 (PubChem CID 123989384) has the molecular formula C31H45BN3O5 and a molecular weight of 550.53 g/mol.

Molecular Properties

Compound NameCID 123989384
PubChem CID123989384
Molecular FormulaC31H45BN3O5
Molecular Weight550.53 g/mol
Exact Mass550.35
IUPAC Name—
SMILESCOC(=O)N(C)C(C(=O)N1CCC/C1=C1\N=C(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)CC2C(C)C12)C(C)C
InChIInChI=1S/C31H45BN3O5/c1-18(2)27(34(8)29(37)39-9)28(36)35-16-10-11-24(35)26-25-19(3)22(25)17-23(33-26)20-12-14-21(15-13-20)32-40-31(6,7)30(4,5)38/h12-15,18-19,22,25,27,38H,10-11,16-17H2,1-9H3/b26-24+
InChIKeyWVHKCCILAUMFGM-SHHOIMCASA-N
XLogP4.13
TPSA91.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 123989384?
The IUPAC name of CID 123989384 (CID 123989384) is not available.
What is the SMILES notation for CID 123989384?
The canonical SMILES for CID 123989384 is COC(=O)N(C)C(C(=O)N1CCC/C1=C1\N=C(c2ccc([B]OC(C)(C)C(C)(C)O)cc2)CC2C(C)C12)C(C)C.
What is the InChIKey of CID 123989384?
The InChIKey is WVHKCCILAUMFGM-SHHOIMCASA-N. The full InChI is InChI=1S/C31H45BN3O5/c1-18(2)27(34(8)29(37)39-9)28(36)35-16-10-11-24(35)26-25-19(3)22(25)17-23(33-26)20-12-14-21(15-13-20)32-40-31(6,7)30(4,5)38/h12-15,18-19,22,25,27,38H,10-11,16-17H2,1-9H3/b26-24+.
What are the key properties of CID 123989384?
CID 123989384 has a molecular weight of 550.53 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123989384 is sourced from PubChem (CID 123989384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).