2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene

C31H20Br2O2 — CID 102522852

IUPAC2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene
SMILESC#CCOc1ccc(C2(c3ccc(OCC#C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C31H20Br2O2/c1-3-17-34-25-11-5-21(6-12-25)31(22-7-13-26(14-8-22)35-18-4-2)29-19-23(32)9-15-27(29)28-16-10-24(33)20-30(28)31/h1-2,5-16,19-20H,17-18H2
InChIKeyZIDMWCAUMKUKBO-UHFFFAOYSA-N
MW584.31 g/mol
LogP7.60
Rot. Bonds6

About 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene

2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene (PubChem CID 102522852) has the molecular formula C31H20Br2O2 and a molecular weight of 584.31 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene
PubChem CID102522852
Molecular FormulaC31H20Br2O2
Molecular Weight584.31 g/mol
Exact Mass581.98
IUPAC Name2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene
SMILESC#CCOc1ccc(C2(c3ccc(OCC#C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C31H20Br2O2/c1-3-17-34-25-11-5-21(6-12-25)31(22-7-13-26(14-8-22)35-18-4-2)29-19-23(32)9-15-27(29)28-16-10-24(33)20-30(28)31/h1-2,5-16,19-20H,17-18H2
InChIKeyZIDMWCAUMKUKBO-UHFFFAOYSA-N
XLogP7.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.31
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,7-dibromo-9,9-bis[4-(1-ethoxyethoxy)phenyl]fluorene
CID 69264851
4-[2,7-dibromo-9-(4-octoxyphenyl)fluoren-9-yl]benzaldehyde
CID 102308472
2,7-dibromo-9,9-bis(prop-2-ynyl)fluorene
CID 102052845
4-[2,7-dibromo-9-(3,5-dimethylphenyl)fluoren-9-yl]phenol
CID 174433449
N-[4-[2,7-dibromo-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59398831
4-[9-(4-aminophenyl)-2-bromo-7-fluorofluoren-9-yl]aniline
CID 174176582
2,6-bis(prop-2-ynoxy)naphthalene
CID 12710422
6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione
CID 71217277
2-bromo-9-(4-methylphenyl)-9-phenylfluorene
CID 58174872
4-(2-bromo-9-phenylfluoren-9-yl)phenol
CID 146438862
4-bromo-2-prop-2-ynoxybenzonitrile
CID 114902407
9-(6-prop-2-ynoxy-7,8-dihydronaphthalen-2-yl)-9-[4-[4-[9-(6-prop-2-ynoxynaphthalen-2-yl)fluoren-9-yl]phenyl]phenyl]fluorene
CID 177277241

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene (CID 102522852) is 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene is C#CCOc1ccc(C2(c3ccc(OCC#C)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene?
The InChIKey is ZIDMWCAUMKUKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20Br2O2/c1-3-17-34-25-11-5-21(6-12-25)31(22-7-13-26(14-8-22)35-18-4-2)29-19-23(32)9-15-27(29)28-16-10-24(33)20-30(28)31/h1-2,5-16,19-20H,17-18H2.
What are the key properties of 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene?
2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene has a molecular weight of 584.31 g/mol, XLogP of 7.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene is sourced from PubChem (CID 102522852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).