[5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol

C48H54Br2O — CID 58607557

IUPAC[5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(Br)cc3C(O)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C48H54Br2O/c1-3-5-7-9-11-19-31-47(32-20-12-10-8-6-4-2)44-33-36(25-28-42(44)43-30-27-39(49)34-45(43)47)41-29-26-40(50)35-46(41)48(51,37-21-15-13-16-22-37)38-23-17-14-18-24-38/h13-18,21-30,33-35,51H,3-12,19-20,31-32H2,1-2H3
InChIKeyQAOBMRQEZBYKIL-UHFFFAOYSA-N
MW806.77 g/mol
LogP14.93
Rot. Bonds18

About [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol

[5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol (PubChem CID 58607557) has the molecular formula C48H54Br2O and a molecular weight of 806.77 g/mol. Its IUPAC name is [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol.

Molecular Properties

Compound Name[5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol
PubChem CID58607557
Molecular FormulaC48H54Br2O
Molecular Weight806.77 g/mol
Exact Mass804.25
IUPAC Name[5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(Br)cc3C(O)(c3ccccc3)c3ccccc3)cc21
InChIInChI=1S/C48H54Br2O/c1-3-5-7-9-11-19-31-47(32-20-12-10-8-6-4-2)44-33-36(25-28-42(44)43-30-27-39(49)34-45(43)47)41-29-26-40(50)35-46(41)48(51,37-21-15-13-16-22-37)38-23-17-14-18-24-38/h13-18,21-30,33-35,51H,3-12,19-20,31-32H2,1-2H3
InChIKeyQAOBMRQEZBYKIL-UHFFFAOYSA-N
XLogP14.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.77
LogP ≤ 514.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol?
The IUPAC name of [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol (CID 58607557) is [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol.
What is the SMILES notation for [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol?
The canonical SMILES for [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol is CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2ccc(-c3ccc(Br)cc3C(O)(c3ccccc3)c3ccccc3)cc21.
What is the InChIKey of [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol?
The InChIKey is QAOBMRQEZBYKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54Br2O/c1-3-5-7-9-11-19-31-47(32-20-12-10-8-6-4-2)44-33-36(25-28-42(44)43-30-27-39(49)34-45(43)47)41-29-26-40(50)35-46(41)48(51,37-21-15-13-16-22-37)38-23-17-14-18-24-38/h13-18,21-30,33-35,51H,3-12,19-20,31-32H2,1-2H3.
What are the key properties of [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol?
[5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol has a molecular weight of 806.77 g/mol, XLogP of 14.93, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-(7-bromo-9,9-dioctylfluoren-2-yl)phenyl]-diphenylmethanol is sourced from PubChem (CID 58607557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).