CID 158380647

C126H97B2Br4FIN5O3S — CID 158380647

IUPAC—
SMILESBrc1ccc2c(c1)-c1ccccc1C2.Brc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccccc1.Brc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1.Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1.C1CCOC1.Ic1ccc(-c2ccccc2)cc1.O[B]Oc1ccccc1.[2H]CF.[B]=NS.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/2C24H16BrN.C24H17N.C18H12BrN.C13H9Br.C12H9I.C6H6BO2.C4H8O.CH3F.BHNS/c25-19-12-14-24-22(16-19)21-15-18(17-7-3-1-4-8-17)11-13-23(21)26(24)20-9-5-2-6-10-20;25-19-12-15-24-22(16-19)21-8-4-5-9-23(21)26(24)20-13-10-18(11-14-20)17-6-2-1-3-7-17;1-3-9-18(10-4-1)19-15-16-24-22(17-19)21-13-7-8-14-23(21)25(24)20-11-5-2-6-12-20;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-7-9-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2;1-2-3/h2*1-16H;1-17H;1-12H;1-6,8H,7H2;1-9H;1-5,8H;1-4H2;1H3;3H/i;;;;;;;;1D;
InChIKeySAAYTRXDVLWATO-DBKPQDGCSA-N
MW2249.41 g/mol
LogP36.56
Rot. Bonds10

About CID 158380647

CID 158380647 (PubChem CID 158380647) has the molecular formula C126H97B2Br4FIN5O3S and a molecular weight of 2249.41 g/mol.

Molecular Properties

Compound NameCID 158380647
PubChem CID158380647
Molecular FormulaC126H97B2Br4FIN5O3S
Molecular Weight2249.41 g/mol
Exact Mass2244.33
IUPAC Name—
SMILESBrc1ccc2c(c1)-c1ccccc1C2.Brc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccccc1.Brc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1.Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1.C1CCOC1.Ic1ccc(-c2ccccc2)cc1.O[B]Oc1ccccc1.[2H]CF.[B]=NS.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/2C24H16BrN.C24H17N.C18H12BrN.C13H9Br.C12H9I.C6H6BO2.C4H8O.CH3F.BHNS/c25-19-12-14-24-22(16-19)21-15-18(17-7-3-1-4-8-17)11-13-23(21)26(24)20-9-5-2-6-10-20;25-19-12-15-24-22(16-19)21-8-4-5-9-23(21)26(24)20-13-10-18(11-14-20)17-6-2-1-3-7-17;1-3-9-18(10-4-1)19-15-16-24-22(17-19)21-13-7-8-14-23(21)25(24)20-11-5-2-6-12-20;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-7-9-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2;1-2-3/h2*1-16H;1-17H;1-12H;1-6,8H,7H2;1-9H;1-5,8H;1-4H2;1H3;3H/i;;;;;;;;1D;
InChIKeySAAYTRXDVLWATO-DBKPQDGCSA-N
XLogP36.56
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms143
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002249.41
LogP ≤ 536.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 158380647?
The IUPAC name of CID 158380647 (CID 158380647) is not available.
What is the SMILES notation for CID 158380647?
The canonical SMILES for CID 158380647 is Brc1ccc2c(c1)-c1ccccc1C2.Brc1ccc2c(c1)c1cc(-c3ccccc3)ccc1n2-c1ccccc1.Brc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccccc2)cc1.Brc1ccc2c(c1)c1ccccc1n2-c1ccccc1.C1CCOC1.Ic1ccc(-c2ccccc2)cc1.O[B]Oc1ccccc1.[2H]CF.[B]=NS.c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of CID 158380647?
The InChIKey is SAAYTRXDVLWATO-DBKPQDGCSA-N. The full InChI is InChI=1S/2C24H16BrN.C24H17N.C18H12BrN.C13H9Br.C12H9I.C6H6BO2.C4H8O.CH3F.BHNS/c25-19-12-14-24-22(16-19)21-15-18(17-7-3-1-4-8-17)11-13-23(21)26(24)20-9-5-2-6-10-20;25-19-12-15-24-22(16-19)21-8-4-5-9-23(21)26(24)20-13-10-18(11-14-20)17-6-2-1-3-7-17;1-3-9-18(10-4-1)19-15-16-24-22(17-19)21-13-7-8-14-23(21)25(24)20-11-5-2-6-12-20;19-13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14;14-11-6-5-10-7-9-3-1-2-4-12(9)13(10)8-11;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-7-9-6-4-2-1-3-5-6;1-2-4-5-3-1;1-2;1-2-3/h2*1-16H;1-17H;1-12H;1-6,8H,7H2;1-9H;1-5,8H;1-4H2;1H3;3H/i;;;;;;;;1D;.
What are the key properties of CID 158380647?
CID 158380647 has a molecular weight of 2249.41 g/mol, XLogP of 36.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158380647 is sourced from PubChem (CID 158380647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).