1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane

C37H19Br3F25I — CID 91150965

IUPAC1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.Cc1ccc(-c2ccc(Br)cc2)cc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChIInChI=1S/C13H11Br.C12H8Br2.C12F25I/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38/h2-9H,1H3;1-8H;
InChIKeyRXVZLKUOTLENQH-UHFFFAOYSA-N
MW1305.12 g/mol
LogP18.23
Rot. Bonds12

About 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane

1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane (PubChem CID 91150965) has the molecular formula C37H19Br3F25I and a molecular weight of 1305.12 g/mol. Its IUPAC name is 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane.

Molecular Properties

Compound Name1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane
PubChem CID91150965
Molecular FormulaC37H19Br3F25I
Molecular Weight1305.12 g/mol
Exact Mass1301.77
IUPAC Name1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.Cc1ccc(-c2ccc(Br)cc2)cc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I
InChIInChI=1S/C13H11Br.C12H8Br2.C12F25I/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38/h2-9H,1H3;1-8H;
InChIKeyRXVZLKUOTLENQH-UHFFFAOYSA-N
XLogP18.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001305.12
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane?
The IUPAC name of 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane (CID 91150965) is 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane.
What is the SMILES notation for 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane?
The canonical SMILES for 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane is Brc1ccc(-c2ccc(Br)cc2)cc1.Cc1ccc(-c2ccc(Br)cc2)cc1.FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I.
What is the InChIKey of 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane?
The InChIKey is RXVZLKUOTLENQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br.C12H8Br2.C12F25I/c1-10-2-4-11(5-3-10)12-6-8-13(14)9-7-12;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)38/h2-9H,1H3;1-8H;.
What are the key properties of 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane?
1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane has a molecular weight of 1305.12 g/mol, XLogP of 18.23, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromophenyl)benzene;1-bromo-4-(4-methylphenyl)benzene;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-12-iodododecane is sourced from PubChem (CID 91150965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).