CID 173484646

C31H30BFN4O3 — CID 173484646

IUPAC—
SMILES[H]/N=C(\NC([B])=O)c1ccccc1-c1ccc(Cc2c(CCC)nc(C)n(-c3ccc(OCCF)cc3)c2=O)cc1
InChIInChI=1S/C31H30BFN4O3/c1-3-6-28-27(30(38)37(20(2)35-28)23-13-15-24(16-14-23)40-18-17-33)19-21-9-11-22(12-10-21)25-7-4-5-8-26(25)29(34)36-31(32)39/h4-5,7-16H,3,6,17-19H2,1-2H3,(H2,34,36,39)
InChIKeyDAMITSDNUSLAKS-UHFFFAOYSA-N
MW536.42 g/mol
LogP5.30
Rot. Bonds10

About CID 173484646

CID 173484646 (PubChem CID 173484646) has the molecular formula C31H30BFN4O3 and a molecular weight of 536.42 g/mol.

Molecular Properties

Compound NameCID 173484646
PubChem CID173484646
Molecular FormulaC31H30BFN4O3
Molecular Weight536.42 g/mol
Exact Mass536.24
IUPAC Name—
SMILES[H]/N=C(\NC([B])=O)c1ccccc1-c1ccc(Cc2c(CCC)nc(C)n(-c3ccc(OCCF)cc3)c2=O)cc1
InChIInChI=1S/C31H30BFN4O3/c1-3-6-28-27(30(38)37(20(2)35-28)23-13-15-24(16-14-23)40-18-17-33)19-21-9-11-22(12-10-21)25-7-4-5-8-26(25)29(34)36-31(32)39/h4-5,7-16H,3,6,17-19H2,1-2H3,(H2,34,36,39)
InChIKeyDAMITSDNUSLAKS-UHFFFAOYSA-N
XLogP5.30
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 173484646?
The IUPAC name of CID 173484646 (CID 173484646) is not available.
What is the SMILES notation for CID 173484646?
The canonical SMILES for CID 173484646 is [H]/N=C(\NC([B])=O)c1ccccc1-c1ccc(Cc2c(CCC)nc(C)n(-c3ccc(OCCF)cc3)c2=O)cc1.
What is the InChIKey of CID 173484646?
The InChIKey is DAMITSDNUSLAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BFN4O3/c1-3-6-28-27(30(38)37(20(2)35-28)23-13-15-24(16-14-23)40-18-17-33)19-21-9-11-22(12-10-21)25-7-4-5-8-26(25)29(34)36-31(32)39/h4-5,7-16H,3,6,17-19H2,1-2H3,(H2,34,36,39).
What are the key properties of CID 173484646?
CID 173484646 has a molecular weight of 536.42 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173484646 is sourced from PubChem (CID 173484646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).