1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene

C62H109Br — CID 101102208

IUPAC1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene
SMILESCC(C)CCCC(C)CCc1c(CCC(C)CCCC(C)C)c(CCC(C)CCCC(C)C)c(-c2ccc(Br)cc2)c(CCC(C)CCCC(C)C)c1CCC(C)CCCC(C)C
InChIInChI=1S/C62H109Br/c1-45(2)21-16-26-50(11)31-40-57-58(41-32-51(12)27-17-22-46(3)4)60(43-34-53(14)29-19-24-48(7)8)62(55-36-38-56(63)39-37-55)61(44-35-54(15)30-20-25-49(9)10)59(57)42-33-52(13)28-18-23-47(5)6/h36-39,45-54H,16-35,40-44H2,1-15H3
InChIKeyMCFYMUCBFPTWQJ-UHFFFAOYSA-N
MW934.46 g/mol
LogP21.09
Rot. Bonds36

About 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene

1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene (PubChem CID 101102208) has the molecular formula C62H109Br and a molecular weight of 934.46 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene.

Molecular Properties

Compound Name1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene
PubChem CID101102208
Molecular FormulaC62H109Br
Molecular Weight934.46 g/mol
Exact Mass932.77
IUPAC Name1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene
SMILESCC(C)CCCC(C)CCc1c(CCC(C)CCCC(C)C)c(CCC(C)CCCC(C)C)c(-c2ccc(Br)cc2)c(CCC(C)CCCC(C)C)c1CCC(C)CCCC(C)C
InChIInChI=1S/C62H109Br/c1-45(2)21-16-26-50(11)31-40-57-58(41-32-51(12)27-17-22-46(3)4)60(43-34-53(14)29-19-24-48(7)8)62(55-36-38-56(63)39-37-55)61(44-35-54(15)30-20-25-49(9)10)59(57)42-33-52(13)28-18-23-47(5)6/h36-39,45-54H,16-35,40-44H2,1-15H3
InChIKeyMCFYMUCBFPTWQJ-UHFFFAOYSA-N
XLogP21.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds36
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500934.46
LogP ≤ 521.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene?
The IUPAC name of 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene (CID 101102208) is 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene.
What is the SMILES notation for 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene?
The canonical SMILES for 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene is CC(C)CCCC(C)CCc1c(CCC(C)CCCC(C)C)c(CCC(C)CCCC(C)C)c(-c2ccc(Br)cc2)c(CCC(C)CCCC(C)C)c1CCC(C)CCCC(C)C.
What is the InChIKey of 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene?
The InChIKey is MCFYMUCBFPTWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H109Br/c1-45(2)21-16-26-50(11)31-40-57-58(41-32-51(12)27-17-22-46(3)4)60(43-34-53(14)29-19-24-48(7)8)62(55-36-38-56(63)39-37-55)61(44-35-54(15)30-20-25-49(9)10)59(57)42-33-52(13)28-18-23-47(5)6/h36-39,45-54H,16-35,40-44H2,1-15H3.
What are the key properties of 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene?
1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene has a molecular weight of 934.46 g/mol, XLogP of 21.09, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2,3,4,5,6-pentakis(3,7-dimethyloctyl)benzene is sourced from PubChem (CID 101102208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).