CID 178105015

C31H45B2N7O3 — CID 178105015

IUPAC—
SMILESCC.[B]C([B])Oc1nn(CC2CCCN2)c2nc(-c3noc4c3CCCC4C(=O)CCCC)nc(N3CCCC(C)C3)c12
InChIInChI=1S/C29H39B2N7O3.C2H6/c1-3-4-12-21(39)19-10-5-11-20-23(36-41-24(19)20)25-33-26(37-14-7-8-17(2)15-37)22-27(34-25)38(16-18-9-6-13-32-18)35-28(22)40-29(30)31;1-2/h17-19,29,32H,3-16H2,1-2H3;1-2H3
InChIKeySODHXYYCTRGPLX-UHFFFAOYSA-N
MW585.37 g/mol
LogP4.67
Rot. Bonds10

About CID 178105015

CID 178105015 (PubChem CID 178105015) has the molecular formula C31H45B2N7O3 and a molecular weight of 585.37 g/mol.

Molecular Properties

Compound NameCID 178105015
PubChem CID178105015
Molecular FormulaC31H45B2N7O3
Molecular Weight585.37 g/mol
Exact Mass585.38
IUPAC Name—
SMILESCC.[B]C([B])Oc1nn(CC2CCCN2)c2nc(-c3noc4c3CCCC4C(=O)CCCC)nc(N3CCCC(C)C3)c12
InChIInChI=1S/C29H39B2N7O3.C2H6/c1-3-4-12-21(39)19-10-5-11-20-23(36-41-24(19)20)25-33-26(37-14-7-8-17(2)15-37)22-27(34-25)38(16-18-9-6-13-32-18)35-28(22)40-29(30)31;1-2/h17-19,29,32H,3-16H2,1-2H3;1-2H3
InChIKeySODHXYYCTRGPLX-UHFFFAOYSA-N
XLogP4.67
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.37
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 178105015?
The IUPAC name of CID 178105015 (CID 178105015) is not available.
What is the SMILES notation for CID 178105015?
The canonical SMILES for CID 178105015 is CC.[B]C([B])Oc1nn(CC2CCCN2)c2nc(-c3noc4c3CCCC4C(=O)CCCC)nc(N3CCCC(C)C3)c12.
What is the InChIKey of CID 178105015?
The InChIKey is SODHXYYCTRGPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39B2N7O3.C2H6/c1-3-4-12-21(39)19-10-5-11-20-23(36-41-24(19)20)25-33-26(37-14-7-8-17(2)15-37)22-27(34-25)38(16-18-9-6-13-32-18)35-28(22)40-29(30)31;1-2/h17-19,29,32H,3-16H2,1-2H3;1-2H3.
What are the key properties of CID 178105015?
CID 178105015 has a molecular weight of 585.37 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178105015 is sourced from PubChem (CID 178105015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).