CID 169429844

C50H43B3FN10 — CID 169429844

IUPAC—
SMILESCc1cc(N2CCc3cnccc32)c2ccccc2n1.Cc1nc(N2CCc3cnccc32)c2ccccc2n1.Cc1nc2ccccc2c(N2CCc3cnccc32)c1F.[B].[B].[B]
InChIInChI=1S/C17H14FN3.C17H15N3.C16H14N4.3B/c1-11-16(18)17(13-4-2-3-5-14(13)20-11)21-9-7-12-10-19-8-6-15(12)21;1-12-10-17(14-4-2-3-5-15(14)19-12)20-9-7-13-11-18-8-6-16(13)20;1-11-18-14-5-3-2-4-13(14)16(19-11)20-9-7-12-10-17-8-6-15(12)20;;;/h2-6,8,10H,7,9H2,1H3;2-6,8,10-11H,7,9H2,1H3;2-6,8,10H,7,9H2,1H3;;;
InChIKeyOPNYKUZPHUBYRZ-UHFFFAOYSA-N
MW835.40 g/mol
LogP9.29
Rot. Bonds3

About CID 169429844

CID 169429844 (PubChem CID 169429844) has the molecular formula C50H43B3FN10 and a molecular weight of 835.40 g/mol.

Molecular Properties

Compound NameCID 169429844
PubChem CID169429844
Molecular FormulaC50H43B3FN10
Molecular Weight835.40 g/mol
Exact Mass835.39
IUPAC Name—
SMILESCc1cc(N2CCc3cnccc32)c2ccccc2n1.Cc1nc(N2CCc3cnccc32)c2ccccc2n1.Cc1nc2ccccc2c(N2CCc3cnccc32)c1F.[B].[B].[B]
InChIInChI=1S/C17H14FN3.C17H15N3.C16H14N4.3B/c1-11-16(18)17(13-4-2-3-5-14(13)20-11)21-9-7-12-10-19-8-6-15(12)21;1-12-10-17(14-4-2-3-5-15(14)19-12)20-9-7-13-11-18-8-6-16(13)20;1-11-18-14-5-3-2-4-13(14)16(19-11)20-9-7-12-10-17-8-6-15(12)20;;;/h2-6,8,10H,7,9H2,1H3;2-6,8,10-11H,7,9H2,1H3;2-6,8,10H,7,9H2,1H3;;;
InChIKeyOPNYKUZPHUBYRZ-UHFFFAOYSA-N
XLogP9.29
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.40
LogP ≤ 59.29
H-Bond Donors ≤ 50
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 169429844?
The IUPAC name of CID 169429844 (CID 169429844) is not available.
What is the SMILES notation for CID 169429844?
The canonical SMILES for CID 169429844 is Cc1cc(N2CCc3cnccc32)c2ccccc2n1.Cc1nc(N2CCc3cnccc32)c2ccccc2n1.Cc1nc2ccccc2c(N2CCc3cnccc32)c1F.[B].[B].[B].
What is the InChIKey of CID 169429844?
The InChIKey is OPNYKUZPHUBYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3.C17H15N3.C16H14N4.3B/c1-11-16(18)17(13-4-2-3-5-14(13)20-11)21-9-7-12-10-19-8-6-15(12)21;1-12-10-17(14-4-2-3-5-15(14)19-12)20-9-7-13-11-18-8-6-16(13)20;1-11-18-14-5-3-2-4-13(14)16(19-11)20-9-7-12-10-17-8-6-15(12)20;;;/h2-6,8,10H,7,9H2,1H3;2-6,8,10-11H,7,9H2,1H3;2-6,8,10H,7,9H2,1H3;;;.
What are the key properties of CID 169429844?
CID 169429844 has a molecular weight of 835.40 g/mol, XLogP of 9.29, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169429844 is sourced from PubChem (CID 169429844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).