diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate

C29H30BrNO4 — CID 140602660

IUPACdiethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1)N(CCCCBr)c1cc(C(=O)OCC)ccc1-2
InChIInChI=1S/C29H30BrNO4/c1-3-34-28(32)21-12-14-23-24-15-13-22(29(33)35-4-2)19-26(24)31(17-9-8-16-30)27(25(23)18-21)20-10-6-5-7-11-20/h5-7,10-15,18-19,27H,3-4,8-9,16-17H2,1-2H3
InChIKeyCZNGITASIJJNNV-UHFFFAOYSA-N
MW536.47 g/mol
LogP6.79
Rot. Bonds9

About diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate

diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate (PubChem CID 140602660) has the molecular formula C29H30BrNO4 and a molecular weight of 536.47 g/mol. Its IUPAC name is diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate
PubChem CID140602660
Molecular FormulaC29H30BrNO4
Molecular Weight536.47 g/mol
Exact Mass535.14
IUPAC Namediethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(c1ccccc1)N(CCCCBr)c1cc(C(=O)OCC)ccc1-2
InChIInChI=1S/C29H30BrNO4/c1-3-34-28(32)21-12-14-23-24-15-13-22(29(33)35-4-2)19-26(24)31(17-9-8-16-30)27(25(23)18-21)20-10-6-5-7-11-20/h5-7,10-15,18-19,27H,3-4,8-9,16-17H2,1-2H3
InChIKeyCZNGITASIJJNNV-UHFFFAOYSA-N
XLogP6.79
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate?
The IUPAC name of diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate (CID 140602660) is diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate.
What is the SMILES notation for diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate?
The canonical SMILES for diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate is CCOC(=O)c1ccc2c(c1)C(c1ccccc1)N(CCCCBr)c1cc(C(=O)OCC)ccc1-2.
What is the InChIKey of diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate?
The InChIKey is CZNGITASIJJNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrNO4/c1-3-34-28(32)21-12-14-23-24-15-13-22(29(33)35-4-2)19-26(24)31(17-9-8-16-30)27(25(23)18-21)20-10-6-5-7-11-20/h5-7,10-15,18-19,27H,3-4,8-9,16-17H2,1-2H3.
What are the key properties of diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate?
diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate has a molecular weight of 536.47 g/mol, XLogP of 6.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-(4-bromobutyl)-6-phenyl-6H-phenanthridine-3,8-dicarboxylate is sourced from PubChem (CID 140602660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).