2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene

C30H42Br2 — CID 102417213

IUPAC2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene
SMILESCCCCCCCCC1c2cc(Br)ccc2-c2ccc(Br)cc2C1CCCCCCCC
InChIInChI=1S/C30H42Br2/c1-3-5-7-9-11-13-15-25-26(16-14-12-10-8-6-4-2)30-22-24(32)18-20-28(30)27-19-17-23(31)21-29(25)27/h17-22,25-26H,3-16H2,1-2H3
InChIKeyMJHZFWSROZQGBM-UHFFFAOYSA-N
MW562.47 g/mol
LogP11.56
Rot. Bonds14

About 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene

2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene (PubChem CID 102417213) has the molecular formula C30H42Br2 and a molecular weight of 562.47 g/mol. Its IUPAC name is 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene.

Molecular Properties

Compound Name2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene
PubChem CID102417213
Molecular FormulaC30H42Br2
Molecular Weight562.47 g/mol
Exact Mass560.17
IUPAC Name2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene
SMILESCCCCCCCCC1c2cc(Br)ccc2-c2ccc(Br)cc2C1CCCCCCCC
InChIInChI=1S/C30H42Br2/c1-3-5-7-9-11-13-15-25-26(16-14-12-10-8-6-4-2)30-22-24(32)18-20-28(30)27-19-17-23(31)21-29(25)27/h17-22,25-26H,3-16H2,1-2H3
InChIKeyMJHZFWSROZQGBM-UHFFFAOYSA-N
XLogP11.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene?
The IUPAC name of 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene (CID 102417213) is 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene.
What is the SMILES notation for 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene?
The canonical SMILES for 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene is CCCCCCCCC1c2cc(Br)ccc2-c2ccc(Br)cc2C1CCCCCCCC.
What is the InChIKey of 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene?
The InChIKey is MJHZFWSROZQGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42Br2/c1-3-5-7-9-11-13-15-25-26(16-14-12-10-8-6-4-2)30-22-24(32)18-20-28(30)27-19-17-23(31)21-29(25)27/h17-22,25-26H,3-16H2,1-2H3.
What are the key properties of 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene?
2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene has a molecular weight of 562.47 g/mol, XLogP of 11.56, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,10-dioctyl-9,10-dihydrophenanthrene is sourced from PubChem (CID 102417213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).