CID 152907285

C23H35B3N10O3 — CID 152907285

IUPAC—
SMILES[B]Cc1cn(CC(Cn2cc(C[B])nn2)(Cn2cc(C[B])nn2)NC(=O)COCCCOCC(C)CC)nn1
InChIInChI=1S/C23H35B3N10O3/c1-3-18(2)13-38-5-4-6-39-14-22(37)27-23(15-34-10-19(7-24)28-31-34,16-35-11-20(8-25)29-32-35)17-36-12-21(9-26)30-33-36/h10-12,18H,3-9,13-17H2,1-2H3,(H,27,37)
InChIKeyMRZXTVNOLCZNRI-UHFFFAOYSA-N
MW532.04 g/mol
LogP-0.81
Rot. Bonds19

About CID 152907285

CID 152907285 (PubChem CID 152907285) has the molecular formula C23H35B3N10O3 and a molecular weight of 532.04 g/mol.

Molecular Properties

Compound NameCID 152907285
PubChem CID152907285
Molecular FormulaC23H35B3N10O3
Molecular Weight532.04 g/mol
Exact Mass532.32
IUPAC Name—
SMILES[B]Cc1cn(CC(Cn2cc(C[B])nn2)(Cn2cc(C[B])nn2)NC(=O)COCCCOCC(C)CC)nn1
InChIInChI=1S/C23H35B3N10O3/c1-3-18(2)13-38-5-4-6-39-14-22(37)27-23(15-34-10-19(7-24)28-31-34,16-35-11-20(8-25)29-32-35)17-36-12-21(9-26)30-33-36/h10-12,18H,3-9,13-17H2,1-2H3,(H,27,37)
InChIKeyMRZXTVNOLCZNRI-UHFFFAOYSA-N
XLogP-0.81
TPSA139.69 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 152907285?
The IUPAC name of CID 152907285 (CID 152907285) is not available.
What is the SMILES notation for CID 152907285?
The canonical SMILES for CID 152907285 is [B]Cc1cn(CC(Cn2cc(C[B])nn2)(Cn2cc(C[B])nn2)NC(=O)COCCCOCC(C)CC)nn1.
What is the InChIKey of CID 152907285?
The InChIKey is MRZXTVNOLCZNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35B3N10O3/c1-3-18(2)13-38-5-4-6-39-14-22(37)27-23(15-34-10-19(7-24)28-31-34,16-35-11-20(8-25)29-32-35)17-36-12-21(9-26)30-33-36/h10-12,18H,3-9,13-17H2,1-2H3,(H,27,37).
What are the key properties of CID 152907285?
CID 152907285 has a molecular weight of 532.04 g/mol, XLogP of -0.81, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152907285 is sourced from PubChem (CID 152907285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).