CID 174141287

C51H28B4FN5O — CID 174141287

IUPAC—
SMILES[B]c1c([B])c(O)c([B])c(-c2c(-c3ccccc3)cccc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5nc(-c6ccccc6)nc(-c6cccc(F)c6)n5)c4c32)c1[B]
InChIInChI=1S/C51H28B4FN5O/c52-42-41(43(53)48(62)45(55)44(42)54)40-32(28-13-3-1-4-14-28)21-12-24-39(40)60-37-22-9-7-19-33(37)35-25-26-36-34-20-8-10-23-38(34)61(47(36)46(35)60)51-58-49(29-15-5-2-6-16-29)57-50(59-51)30-17-11-18-31(56)27-30/h1-27,62H
InChIKeySEWCOMJYJXLCDK-UHFFFAOYSA-N
MW789.07 g/mol
LogP7.75
Rot. Bonds6

About CID 174141287

CID 174141287 (PubChem CID 174141287) has the molecular formula C51H28B4FN5O and a molecular weight of 789.07 g/mol.

Molecular Properties

Compound NameCID 174141287
PubChem CID174141287
Molecular FormulaC51H28B4FN5O
Molecular Weight789.07 g/mol
Exact Mass789.27
IUPAC Name—
SMILES[B]c1c([B])c(O)c([B])c(-c2c(-c3ccccc3)cccc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5nc(-c6ccccc6)nc(-c6cccc(F)c6)n5)c4c32)c1[B]
InChIInChI=1S/C51H28B4FN5O/c52-42-41(43(53)48(62)45(55)44(42)54)40-32(28-13-3-1-4-14-28)21-12-24-39(40)60-37-22-9-7-19-33(37)35-25-26-36-34-20-8-10-23-38(34)61(47(36)46(35)60)51-58-49(29-15-5-2-6-16-29)57-50(59-51)30-17-11-18-31(56)27-30/h1-27,62H
InChIKeySEWCOMJYJXLCDK-UHFFFAOYSA-N
XLogP7.75
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.07
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 174141287?
The IUPAC name of CID 174141287 (CID 174141287) is not available.
What is the SMILES notation for CID 174141287?
The canonical SMILES for CID 174141287 is [B]c1c([B])c(O)c([B])c(-c2c(-c3ccccc3)cccc2-n2c3ccccc3c3ccc4c5ccccc5n(-c5nc(-c6ccccc6)nc(-c6cccc(F)c6)n5)c4c32)c1[B].
What is the InChIKey of CID 174141287?
The InChIKey is SEWCOMJYJXLCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H28B4FN5O/c52-42-41(43(53)48(62)45(55)44(42)54)40-32(28-13-3-1-4-14-28)21-12-24-39(40)60-37-22-9-7-19-33(37)35-25-26-36-34-20-8-10-23-38(34)61(47(36)46(35)60)51-58-49(29-15-5-2-6-16-29)57-50(59-51)30-17-11-18-31(56)27-30/h1-27,62H.
What are the key properties of CID 174141287?
CID 174141287 has a molecular weight of 789.07 g/mol, XLogP of 7.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174141287 is sourced from PubChem (CID 174141287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).