2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol

C30H42Br2O2 — CID 59479587

IUPAC2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
SMILESCCCCCCCCC1(O)c2cc(Br)ccc2-c2ccc(Br)cc2C1(O)CCCCCCCC
InChIInChI=1S/C30H42Br2O2/c1-3-5-7-9-11-13-19-29(33)27-21-23(31)15-17-25(27)26-18-16-24(32)22-28(26)30(29,34)20-14-12-10-8-6-4-2/h15-18,21-22,33-34H,3-14,19-20H2,1-2H3
InChIKeyBZGIBHVZMJYNFL-UHFFFAOYSA-N
MW594.47 g/mol
LogP9.77
Rot. Bonds14

About 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol

2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol (PubChem CID 59479587) has the molecular formula C30H42Br2O2 and a molecular weight of 594.47 g/mol. Its IUPAC name is 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol.

Molecular Properties

Compound Name2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
PubChem CID59479587
Molecular FormulaC30H42Br2O2
Molecular Weight594.47 g/mol
Exact Mass592.16
IUPAC Name2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol
SMILESCCCCCCCCC1(O)c2cc(Br)ccc2-c2ccc(Br)cc2C1(O)CCCCCCCC
InChIInChI=1S/C30H42Br2O2/c1-3-5-7-9-11-13-19-29(33)27-21-23(31)15-17-25(27)26-18-16-24(32)22-28(26)30(29,34)20-14-12-10-8-6-4-2/h15-18,21-22,33-34H,3-14,19-20H2,1-2H3
InChIKeyBZGIBHVZMJYNFL-UHFFFAOYSA-N
XLogP9.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395
2,7-dibromo-9-iodo-9-octylfluorene
CID 138531843
2-bromo-7-(7-bromo-9,9-dioctylfluoren-2-yl)-9,9-dioctylfluorene
CID 58676153
2-bromo-7-[7-[7-(7-bromo-9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluoren-2-yl]-9,9-dihexylfluorene
CID 101349913
3-(2,7-dibromo-9-hexylfluoren-9-yl)propan-1-amine
CID 146448745
2-bromo-9,9-dihexylfluorene
CID 18674600
2-bromo-9-hexyl-9-methylfluorene
CID 141395535
3,8-dibromo-6,6-dioctylbenzo[c]chromene
CID 58827673
2-bromo-9,9-dihexyl-7-iodofluorene
CID 18448199
CID 59561089
CID 59561089
14-(2,7-dibromo-9-hexylfluoren-9-yl)tetradecane-2,4-dione
CID 21044167
2,7-dibromo-9-(4-hexylphenyl)fluoren-9-ol
CID 58556168

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol?
The IUPAC name of 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol (CID 59479587) is 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol.
What is the SMILES notation for 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol?
The canonical SMILES for 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol is CCCCCCCCC1(O)c2cc(Br)ccc2-c2ccc(Br)cc2C1(O)CCCCCCCC.
What is the InChIKey of 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol?
The InChIKey is BZGIBHVZMJYNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42Br2O2/c1-3-5-7-9-11-13-19-29(33)27-21-23(31)15-17-25(27)26-18-16-24(32)22-28(26)30(29,34)20-14-12-10-8-6-4-2/h15-18,21-22,33-34H,3-14,19-20H2,1-2H3.
What are the key properties of 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol?
2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol has a molecular weight of 594.47 g/mol, XLogP of 9.77, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,10-dioctylphenanthrene-9,10-diol is sourced from PubChem (CID 59479587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).