4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol

C26H20Br2O2 — CID 147865744

IUPAC4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol
SMILESCC1(O)C=CC(C2(c3ccc(O)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)=CC1
InChIInChI=1S/C26H20Br2O2/c1-25(30)12-10-17(11-13-25)26(16-2-6-20(29)7-3-16)23-14-18(27)4-8-21(23)22-9-5-19(28)15-24(22)26/h2-12,14-15,29-30H,13H2,1H3
InChIKeyHXPSRTOXBRHELP-UHFFFAOYSA-N
MW524.25 g/mol
LogP6.87
Rot. Bonds2

About 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol

4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol (PubChem CID 147865744) has the molecular formula C26H20Br2O2 and a molecular weight of 524.25 g/mol. Its IUPAC name is 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol.

Molecular Properties

Compound Name4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol
PubChem CID147865744
Molecular FormulaC26H20Br2O2
Molecular Weight524.25 g/mol
Exact Mass521.98
IUPAC Name4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol
SMILESCC1(O)C=CC(C2(c3ccc(O)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)=CC1
InChIInChI=1S/C26H20Br2O2/c1-25(30)12-10-17(11-13-25)26(16-2-6-20(29)7-3-16)23-14-18(27)4-8-21(23)22-9-5-19(28)15-24(22)26/h2-12,14-15,29-30H,13H2,1H3
InChIKeyHXPSRTOXBRHELP-UHFFFAOYSA-N
XLogP6.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.25
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol?
The IUPAC name of 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol (CID 147865744) is 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol.
What is the SMILES notation for 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol?
The canonical SMILES for 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol is CC1(O)C=CC(C2(c3ccc(O)cc3)c3cc(Br)ccc3-c3ccc(Br)cc32)=CC1.
What is the InChIKey of 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol?
The InChIKey is HXPSRTOXBRHELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Br2O2/c1-25(30)12-10-17(11-13-25)26(16-2-6-20(29)7-3-16)23-14-18(27)4-8-21(23)22-9-5-19(28)15-24(22)26/h2-12,14-15,29-30H,13H2,1H3.
What are the key properties of 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol?
4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol has a molecular weight of 524.25 g/mol, XLogP of 6.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,7-dibromo-9-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)fluoren-9-yl]phenol is sourced from PubChem (CID 147865744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).