3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol

C28H23BrO2 — CID 142739230

IUPAC3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol
SMILESCc1ccc(C2(O)c3ccccc3-c3cc(Br)ccc3C2(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H23BrO2/c1-18-7-11-20(12-8-18)27(30)25-6-4-3-5-23(25)24-17-22(29)15-16-26(24)28(27,31)21-13-9-19(2)10-14-21/h3-17,30-31H,1-2H3
InChIKeyISXUNNMYYMTJHS-UHFFFAOYSA-N
MW471.39 g/mol
LogP6.22
Rot. Bonds2

About 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol

3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol (PubChem CID 142739230) has the molecular formula C28H23BrO2 and a molecular weight of 471.39 g/mol. Its IUPAC name is 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol.

Molecular Properties

Compound Name3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol
PubChem CID142739230
Molecular FormulaC28H23BrO2
Molecular Weight471.39 g/mol
Exact Mass470.09
IUPAC Name3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol
SMILESCc1ccc(C2(O)c3ccccc3-c3cc(Br)ccc3C2(O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H23BrO2/c1-18-7-11-20(12-8-18)27(30)25-6-4-3-5-23(25)24-17-22(29)15-16-26(24)28(27,31)21-13-9-19(2)10-14-21/h3-17,30-31H,1-2H3
InChIKeyISXUNNMYYMTJHS-UHFFFAOYSA-N
XLogP6.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.39
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-9,10-bis(4-methylphenyl)anthracene-9,10-diol
CID 122205730
2-bromo-9-(4-methylphenyl)-9-phenylfluorene
CID 58174872
2,7-dibromo-9-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-9-ol
CID 122388776
4-[9-(4-aminophenyl)-3-bromofluoren-9-yl]aniline
CID 18790937
17-bromo-10,10-dimethyl-14,21-bis(4-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaene-14,21-diol
CID 67386572
ethane;9-(4-methylphenyl)fluoren-9-ol
CID 91233628
6,6,12,12-tetrakis(4-methylphenyl)indeno[1,2-b]fluorene
CID 101421308
10',11',17'-tribromospiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8,10,12,16,18-nonaene]
CID 130268416
7-bromo-14,21-bis(9,9-dimethylfluoren-2-yl)-10,10-dimethylpentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-14,21-diol
CID 58175542
4-[2,7-dibromo-9-(3,5-dimethylphenyl)fluoren-9-yl]phenol
CID 174433449
2,6-dibromo-9-methyl-9-phenylfluorene
CID 167225075
4-(2-bromo-9-phenylfluoren-9-yl)phenol
CID 146438862

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol?
The IUPAC name of 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol (CID 142739230) is 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol.
What is the SMILES notation for 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol?
The canonical SMILES for 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol is Cc1ccc(C2(O)c3ccccc3-c3cc(Br)ccc3C2(O)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol?
The InChIKey is ISXUNNMYYMTJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrO2/c1-18-7-11-20(12-8-18)27(30)25-6-4-3-5-23(25)24-17-22(29)15-16-26(24)28(27,31)21-13-9-19(2)10-14-21/h3-17,30-31H,1-2H3.
What are the key properties of 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol?
3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol has a molecular weight of 471.39 g/mol, XLogP of 6.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9,10-bis(4-methylphenyl)phenanthrene-9,10-diol is sourced from PubChem (CID 142739230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).