2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole

C57H51BrN2OS — CID 177474878

IUPAC2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)ccc2-c2ccc(-c3ccc4nc(-c5ccc(-c6ccc(Br)cc6)cc5)sc4c3)cc21
InChIInChI=1S/C57H51BrN2OS/c1-3-5-7-11-33-57(34-12-8-6-4-2)49-35-43(40-15-19-41(20-16-40)55-59-51-13-9-10-14-53(51)61-55)25-30-47(49)48-31-26-44(36-50(48)57)45-27-32-52-54(37-45)62-56(60-52)42-21-17-38(18-22-42)39-23-28-46(58)29-24-39/h9-10,13-32,35-37H,3-8,11-12,33-34H2,1-2H3
InChIKeyBGBWDAXZMWUDAU-UHFFFAOYSA-N
MW892.02 g/mol
LogP17.74
Rot. Bonds15

About 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole

2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 177474878) has the molecular formula C57H51BrN2OS and a molecular weight of 892.02 g/mol. Its IUPAC name is 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole
PubChem CID177474878
Molecular FormulaC57H51BrN2OS
Molecular Weight892.02 g/mol
Exact Mass890.29
IUPAC Name2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)ccc2-c2ccc(-c3ccc4nc(-c5ccc(-c6ccc(Br)cc6)cc5)sc4c3)cc21
InChIInChI=1S/C57H51BrN2OS/c1-3-5-7-11-33-57(34-12-8-6-4-2)49-35-43(40-15-19-41(20-16-40)55-59-51-13-9-10-14-53(51)61-55)25-30-47(49)48-31-26-44(36-50(48)57)45-27-32-52-54(37-45)62-56(60-52)42-21-17-38(18-22-42)39-23-28-46(58)29-24-39/h9-10,13-32,35-37H,3-8,11-12,33-34H2,1-2H3
InChIKeyBGBWDAXZMWUDAU-UHFFFAOYSA-N
XLogP17.74
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.02
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole (CID 177474878) is 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4nc5ccccc5o4)cc3)ccc2-c2ccc(-c3ccc4nc(-c5ccc(-c6ccc(Br)cc6)cc5)sc4c3)cc21.
What is the InChIKey of 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is BGBWDAXZMWUDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51BrN2OS/c1-3-5-7-11-33-57(34-12-8-6-4-2)49-35-43(40-15-19-41(20-16-40)55-59-51-13-9-10-14-53(51)61-55)25-30-47(49)48-31-26-44(36-50(48)57)45-27-32-52-54(37-45)62-56(60-52)42-21-17-38(18-22-42)39-23-28-46(58)29-24-39/h9-10,13-32,35-37H,3-8,11-12,33-34H2,1-2H3.
What are the key properties of 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 892.02 g/mol, XLogP of 17.74, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[2-[4-(4-bromophenyl)phenyl]-1,3-benzothiazol-6-yl]-9,9-dihexylfluoren-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 177474878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).