2,7-dibromo-4-octoxy-9,9-diphenylfluorene

C33H32Br2O — CID 102228343

IUPAC2,7-dibromo-4-octoxy-9,9-diphenylfluorene
SMILESCCCCCCCCOc1cc(Br)cc2c1-c1ccc(Br)cc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32Br2O/c1-2-3-4-5-6-13-20-36-31-23-27(35)22-30-32(31)28-19-18-26(34)21-29(28)33(30,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-19,21-23H,2-6,13,20H2,1H3
InChIKeyGIYIMLJCBHYVLB-UHFFFAOYSA-N
MW604.43 g/mol
LogP10.31
Rot. Bonds10

About 2,7-dibromo-4-octoxy-9,9-diphenylfluorene

2,7-dibromo-4-octoxy-9,9-diphenylfluorene (PubChem CID 102228343) has the molecular formula C33H32Br2O and a molecular weight of 604.43 g/mol. Its IUPAC name is 2,7-dibromo-4-octoxy-9,9-diphenylfluorene.

Molecular Properties

Compound Name2,7-dibromo-4-octoxy-9,9-diphenylfluorene
PubChem CID102228343
Molecular FormulaC33H32Br2O
Molecular Weight604.43 g/mol
Exact Mass602.08
IUPAC Name2,7-dibromo-4-octoxy-9,9-diphenylfluorene
SMILESCCCCCCCCOc1cc(Br)cc2c1-c1ccc(Br)cc1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H32Br2O/c1-2-3-4-5-6-13-20-36-31-23-27(35)22-30-32(31)28-19-18-26(34)21-29(28)33(30,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-19,21-23H,2-6,13,20H2,1H3
InChIKeyGIYIMLJCBHYVLB-UHFFFAOYSA-N
XLogP10.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.43
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
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
2,7-Dibromo-9,9-bis(4-sulfonylbutoxyphenyl)fluorene
CID 25270921
2,7-Dibromospiro[fluorene-9,7'-dibenzo[c,h]xanthene]
CID 89853978
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-9-(4-(octyloxy)phenyl)-fluorene
CID 129825439
2-Bromo-9,9-bis(4-butoxyphenyl)-fluorene
CID 154574400
2,7-Dibromo-9,9-bis[8-(2,3,4,5,6-pentafluorophenoxy)octyl]fluorene
CID 58274120

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-4-octoxy-9,9-diphenylfluorene?
The IUPAC name of 2,7-dibromo-4-octoxy-9,9-diphenylfluorene (CID 102228343) is 2,7-dibromo-4-octoxy-9,9-diphenylfluorene.
What is the SMILES notation for 2,7-dibromo-4-octoxy-9,9-diphenylfluorene?
The canonical SMILES for 2,7-dibromo-4-octoxy-9,9-diphenylfluorene is CCCCCCCCOc1cc(Br)cc2c1-c1ccc(Br)cc1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,7-dibromo-4-octoxy-9,9-diphenylfluorene?
The InChIKey is GIYIMLJCBHYVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Br2O/c1-2-3-4-5-6-13-20-36-31-23-27(35)22-30-32(31)28-19-18-26(34)21-29(28)33(30,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-19,21-23H,2-6,13,20H2,1H3.
What are the key properties of 2,7-dibromo-4-octoxy-9,9-diphenylfluorene?
2,7-dibromo-4-octoxy-9,9-diphenylfluorene has a molecular weight of 604.43 g/mol, XLogP of 10.31, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-4-octoxy-9,9-diphenylfluorene is sourced from PubChem (CID 102228343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).