2-bromo-9,9-bis(4-butoxyphenyl)fluorene

C33H33BrO2 — CID 154574400

IUPAC2-bromo-9,9-bis(4-butoxyphenyl)fluorene
SMILESCCCCOc1ccc(C2(c3ccc(OCCCC)cc3)c3ccccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C33H33BrO2/c1-3-5-21-35-27-16-11-24(12-17-27)33(25-13-18-28(19-14-25)36-22-6-4-2)31-10-8-7-9-29(31)30-20-15-26(34)23-32(30)33/h7-20,23H,3-6,21-22H2,1-2H3
InChIKeyOPCXXBLGKAKSOW-UHFFFAOYSA-N
MW541.53 g/mol
LogP9.17
Rot. Bonds10

About 2-bromo-9,9-bis(4-butoxyphenyl)fluorene

2-bromo-9,9-bis(4-butoxyphenyl)fluorene (PubChem CID 154574400) has the molecular formula C33H33BrO2 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-bromo-9,9-bis(4-butoxyphenyl)fluorene.

Molecular Properties

Compound Name2-bromo-9,9-bis(4-butoxyphenyl)fluorene
PubChem CID154574400
Molecular FormulaC33H33BrO2
Molecular Weight541.53 g/mol
Exact Mass540.17
IUPAC Name2-bromo-9,9-bis(4-butoxyphenyl)fluorene
SMILESCCCCOc1ccc(C2(c3ccc(OCCCC)cc3)c3ccccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C33H33BrO2/c1-3-5-21-35-27-16-11-24(12-17-27)33(25-13-18-28(19-14-25)36-22-6-4-2)31-10-8-7-9-29(31)30-20-15-26(34)23-32(30)33/h7-20,23H,3-6,21-22H2,1-2H3
InChIKeyOPCXXBLGKAKSOW-UHFFFAOYSA-N
XLogP9.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.53
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2'-Bromospiro[fluorene-9,9'-xanthene]
CID 90153653
4-Bromospiro[fluorene-9,9'-xanthene]
CID 90153673
5-Bromo-1-(fluoromethyl)-3-methyl-2-(4-phenylmethoxyphenyl)benzene
CID 177853273
2-Bromospiro[fluorene-9,9'-xanthene]
CID 11546047
6-Bromo-1-(6-bromo-2-ethoxynaphthalen-1-yl)-2-ethoxynaphthalene
CID 12118283
6,6'-Dibromo-2,2'-bis(hexyloxy)-1,1'-binaphthalene
CID 15265576
9,9-Bis{4-[(prop-2-yn-1-yl)oxy]phenyl}-9H-fluorene
CID 23528410
2,7-Dibromo-9,9-bis(4-sulfonylbutoxyphenyl)fluorene
CID 25270921
9,9-Bis[4-(3,7-dimethyloctoxy)phenyl]fluorene
CID 85984571
2,7-Dibromo-3',6'-dioctoxyspiro[fluorene-9,9'-xanthene]
CID 101383164
2,6-Dibromo-4,4-bis(4-((2-ethylhexyl)oxy)phenyl)-4h-cyclopenta[def]phenanthrene
CID 102028757
2,7-Dibromo-4-(octyloxy)-9,9-diphenyl-fluorene
CID 102228343

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,9-bis(4-butoxyphenyl)fluorene?
The IUPAC name of 2-bromo-9,9-bis(4-butoxyphenyl)fluorene (CID 154574400) is 2-bromo-9,9-bis(4-butoxyphenyl)fluorene.
What is the SMILES notation for 2-bromo-9,9-bis(4-butoxyphenyl)fluorene?
The canonical SMILES for 2-bromo-9,9-bis(4-butoxyphenyl)fluorene is CCCCOc1ccc(C2(c3ccc(OCCCC)cc3)c3ccccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2-bromo-9,9-bis(4-butoxyphenyl)fluorene?
The InChIKey is OPCXXBLGKAKSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BrO2/c1-3-5-21-35-27-16-11-24(12-17-27)33(25-13-18-28(19-14-25)36-22-6-4-2)31-10-8-7-9-29(31)30-20-15-26(34)23-32(30)33/h7-20,23H,3-6,21-22H2,1-2H3.
What are the key properties of 2-bromo-9,9-bis(4-butoxyphenyl)fluorene?
2-bromo-9,9-bis(4-butoxyphenyl)fluorene has a molecular weight of 541.53 g/mol, XLogP of 9.17, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,9-bis(4-butoxyphenyl)fluorene is sourced from PubChem (CID 154574400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).