7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine

C21H17BrN2 — CID 142445396

IUPAC7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine
SMILESBrc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1
InChIInChI=1S/C21H17BrN2/c22-14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-23-18(17)9-10-19(20)24-21/h5-12,24H,1-4H2
InChIKeyPUENJRYVIMOZGV-UHFFFAOYSA-N
MW377.29 g/mol
LogP6.02
Rot. Bonds1

About 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine

7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine (PubChem CID 142445396) has the molecular formula C21H17BrN2 and a molecular weight of 377.29 g/mol. Its IUPAC name is 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine.

Molecular Properties

Compound Name7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine
PubChem CID142445396
Molecular FormulaC21H17BrN2
Molecular Weight377.29 g/mol
Exact Mass376.06
IUPAC Name7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine
SMILESBrc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1
InChIInChI=1S/C21H17BrN2/c22-14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-23-18(17)9-10-19(20)24-21/h5-12,24H,1-4H2
InChIKeyPUENJRYVIMOZGV-UHFFFAOYSA-N
XLogP6.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.29
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine?
The IUPAC name of 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine (CID 142445396) is 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine.
What is the SMILES notation for 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine?
The canonical SMILES for 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine is Brc1ccc(-c2[nH]c3ccc4nccc4c3c3c2CCCC3)cc1.
What is the InChIKey of 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine?
The InChIKey is PUENJRYVIMOZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2/c22-14-7-5-13(6-8-14)21-16-4-2-1-3-15(16)20-17-11-12-23-18(17)9-10-19(20)24-21/h5-12,24H,1-4H2.
What are the key properties of 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine?
7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine has a molecular weight of 377.29 g/mol, XLogP of 6.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromophenyl)-8,9,10,11-tetrahydro-6H-pyrrolo[3,2-a]phenanthridine is sourced from PubChem (CID 142445396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).