N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine

C29H33BrN2 — CID 59858723

IUPACN-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine
SMILESCC(C)(C)Cc1ccc(Nc2nc3ccc(CC(C)(C)C)cc3c3ccccc23)c(Br)c1
InChIInChI=1S/C29H33BrN2/c1-28(2,3)17-19-11-13-25-23(15-19)21-9-7-8-10-22(21)27(31-25)32-26-14-12-20(16-24(26)30)18-29(4,5)6/h7-16H,17-18H2,1-6H3,(H,31,32)
InChIKeyHSBKCQLHDJWGQX-UHFFFAOYSA-N
MW489.50 g/mol
LogP9.07
Rot. Bonds4

About N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine

N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine (PubChem CID 59858723) has the molecular formula C29H33BrN2 and a molecular weight of 489.50 g/mol. Its IUPAC name is N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine.

Molecular Properties

Compound NameN-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine
PubChem CID59858723
Molecular FormulaC29H33BrN2
Molecular Weight489.50 g/mol
Exact Mass488.18
IUPAC NameN-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine
SMILESCC(C)(C)Cc1ccc(Nc2nc3ccc(CC(C)(C)C)cc3c3ccccc23)c(Br)c1
InChIInChI=1S/C29H33BrN2/c1-28(2,3)17-19-11-13-25-23(15-19)21-9-7-8-10-22(21)27(31-25)32-26-14-12-20(16-24(26)30)18-29(4,5)6/h7-16H,17-18H2,1-6H3,(H,31,32)
InChIKeyHSBKCQLHDJWGQX-UHFFFAOYSA-N
XLogP9.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.50
LogP ≤ 59.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine?
The IUPAC name of N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine (CID 59858723) is N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine.
What is the SMILES notation for N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine?
The canonical SMILES for N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine is CC(C)(C)Cc1ccc(Nc2nc3ccc(CC(C)(C)C)cc3c3ccccc23)c(Br)c1.
What is the InChIKey of N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine?
The InChIKey is HSBKCQLHDJWGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2/c1-28(2,3)17-19-11-13-25-23(15-19)21-9-7-8-10-22(21)27(31-25)32-26-14-12-20(16-24(26)30)18-29(4,5)6/h7-16H,17-18H2,1-6H3,(H,31,32).
What are the key properties of N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine?
N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine has a molecular weight of 489.50 g/mol, XLogP of 9.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(2,2-dimethylpropyl)phenyl]-2-(2,2-dimethylpropyl)phenanthridin-6-amine is sourced from PubChem (CID 59858723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).