CID 174117559

C19H31BN5P3 — CID 174117559

IUPAC—
SMILES[B]C(C)(P)CCN(C)C1CC(C(C)(P)P)CN(c2ccnc3nccnc23)C1
InChIInChI=1S/C19H31BN5P3/c1-18(20,26)5-9-24(3)14-10-13(19(2,27)28)11-25(12-14)15-4-6-22-17-16(15)21-7-8-23-17/h4,6-8,13-14H,5,9-12,26-28H2,1-3H3
InChIKeyRAXDWJXKUVYLSK-UHFFFAOYSA-N
MW433.23 g/mol
LogP2.77
Rot. Bonds6

About CID 174117559

CID 174117559 (PubChem CID 174117559) has the molecular formula C19H31BN5P3 and a molecular weight of 433.23 g/mol.

Molecular Properties

Compound NameCID 174117559
PubChem CID174117559
Molecular FormulaC19H31BN5P3
Molecular Weight433.23 g/mol
Exact Mass433.19
IUPAC Name—
SMILES[B]C(C)(P)CCN(C)C1CC(C(C)(P)P)CN(c2ccnc3nccnc23)C1
InChIInChI=1S/C19H31BN5P3/c1-18(20,26)5-9-24(3)14-10-13(19(2,27)28)11-25(12-14)15-4-6-22-17-16(15)21-7-8-23-17/h4,6-8,13-14H,5,9-12,26-28H2,1-3H3
InChIKeyRAXDWJXKUVYLSK-UHFFFAOYSA-N
XLogP2.77
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.23
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174117559?
The IUPAC name of CID 174117559 (CID 174117559) is not available.
What is the SMILES notation for CID 174117559?
The canonical SMILES for CID 174117559 is [B]C(C)(P)CCN(C)C1CC(C(C)(P)P)CN(c2ccnc3nccnc23)C1.
What is the InChIKey of CID 174117559?
The InChIKey is RAXDWJXKUVYLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN5P3/c1-18(20,26)5-9-24(3)14-10-13(19(2,27)28)11-25(12-14)15-4-6-22-17-16(15)21-7-8-23-17/h4,6-8,13-14H,5,9-12,26-28H2,1-3H3.
What are the key properties of CID 174117559?
CID 174117559 has a molecular weight of 433.23 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174117559 is sourced from PubChem (CID 174117559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).