CID 158731252

C73H47BBr2FN4O2 — CID 158731252

IUPAC—
SMILESBrc1ccc2[nH]c3ccccc3c2c1.Brc1ccc2c(c1)c1ccccc1n2-c1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.C.Fc1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.[B]
InChIInChI=1S/C36H21BrN2O.C24H14FNO.C12H8BrN.CH4.B/c37-22-16-18-32-29(20-22)25-10-1-4-13-30(25)38(32)23-8-7-9-24(21-23)39-31-14-5-2-12-28(31)35-33(39)19-17-27-26-11-3-6-15-34(26)40-36(27)35;25-15-6-5-7-16(14-15)26-20-10-3-1-9-19(20)23-21(26)13-12-18-17-8-2-4-11-22(17)27-24(18)23;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;;/h1-21H;1-14H;1-7,14H;1H4;
InChIKeyVYBGIPZEOSLDLP-UHFFFAOYSA-N
MW1201.82 g/mol
LogP21.70
Rot. Bonds3

About CID 158731252

CID 158731252 (PubChem CID 158731252) has the molecular formula C73H47BBr2FN4O2 and a molecular weight of 1201.82 g/mol.

Molecular Properties

Compound NameCID 158731252
PubChem CID158731252
Molecular FormulaC73H47BBr2FN4O2
Molecular Weight1201.82 g/mol
Exact Mass1199.21
IUPAC Name—
SMILESBrc1ccc2[nH]c3ccccc3c2c1.Brc1ccc2c(c1)c1ccccc1n2-c1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.C.Fc1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.[B]
InChIInChI=1S/C36H21BrN2O.C24H14FNO.C12H8BrN.CH4.B/c37-22-16-18-32-29(20-22)25-10-1-4-13-30(25)38(32)23-8-7-9-24(21-23)39-31-14-5-2-12-28(31)35-33(39)19-17-27-26-11-3-6-15-34(26)40-36(27)35;25-15-6-5-7-16(14-15)26-20-10-3-1-9-19(20)23-21(26)13-12-18-17-8-2-4-11-22(17)27-24(18)23;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;;/h1-21H;1-14H;1-7,14H;1H4;
InChIKeyVYBGIPZEOSLDLP-UHFFFAOYSA-N
XLogP21.70
TPSA56.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001201.82
LogP ≤ 521.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 158731252?
The IUPAC name of CID 158731252 (CID 158731252) is not available.
What is the SMILES notation for CID 158731252?
The canonical SMILES for CID 158731252 is Brc1ccc2[nH]c3ccccc3c2c1.Brc1ccc2c(c1)c1ccccc1n2-c1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.C.Fc1cccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)c1.[B].
What is the InChIKey of CID 158731252?
The InChIKey is VYBGIPZEOSLDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BrN2O.C24H14FNO.C12H8BrN.CH4.B/c37-22-16-18-32-29(20-22)25-10-1-4-13-30(25)38(32)23-8-7-9-24(21-23)39-31-14-5-2-12-28(31)35-33(39)19-17-27-26-11-3-6-15-34(26)40-36(27)35;25-15-6-5-7-16(14-15)26-20-10-3-1-9-19(20)23-21(26)13-12-18-17-8-2-4-11-22(17)27-24(18)23;13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12;;/h1-21H;1-14H;1-7,14H;1H4;.
What are the key properties of CID 158731252?
CID 158731252 has a molecular weight of 1201.82 g/mol, XLogP of 21.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158731252 is sourced from PubChem (CID 158731252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).