3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one

C33H47Br2NO — CID 132536074

IUPAC3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc(Br)ccc2c2ccc(Br)cc21
InChIInChI=1S/C33H47Br2NO/c1-3-5-7-9-11-12-14-16-18-26(17-15-13-10-8-6-4-2)25-36-32-24-28(35)20-22-30(32)29-21-19-27(34)23-31(29)33(36)37/h19-24,26H,3-18,25H2,1-2H3
InChIKeyXOHMHKSIYOUIFR-UHFFFAOYSA-N
MW633.55 g/mol
LogP11.58
Rot. Bonds18

About 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one

3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one (PubChem CID 132536074) has the molecular formula C33H47Br2NO and a molecular weight of 633.55 g/mol. Its IUPAC name is 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one.

Molecular Properties

Compound Name3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one
PubChem CID132536074
Molecular FormulaC33H47Br2NO
Molecular Weight633.55 g/mol
Exact Mass631.20
IUPAC Name3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one
SMILESCCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc(Br)ccc2c2ccc(Br)cc21
InChIInChI=1S/C33H47Br2NO/c1-3-5-7-9-11-12-14-16-18-26(17-15-13-10-8-6-4-2)25-36-32-24-28(35)20-22-30(32)29-21-19-27(34)23-31(29)33(36)37/h19-24,26H,3-18,25H2,1-2H3
InChIKeyXOHMHKSIYOUIFR-UHFFFAOYSA-N
XLogP11.58
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one?
The IUPAC name of 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one (CID 132536074) is 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one.
What is the SMILES notation for 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one?
The canonical SMILES for 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one is CCCCCCCCCCC(CCCCCCCC)Cn1c(=O)c2cc(Br)ccc2c2ccc(Br)cc21.
What is the InChIKey of 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one?
The InChIKey is XOHMHKSIYOUIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47Br2NO/c1-3-5-7-9-11-12-14-16-18-26(17-15-13-10-8-6-4-2)25-36-32-24-28(35)20-22-30(32)29-21-19-27(34)23-31(29)33(36)37/h19-24,26H,3-18,25H2,1-2H3.
What are the key properties of 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one?
3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one has a molecular weight of 633.55 g/mol, XLogP of 11.58, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one is sourced from PubChem (CID 132536074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).